1-{[(Tert-butoxy)carbonyl]amino}-3,3-difluorocyclobutane-1-carboxylic acid
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1-{[(Tert-butoxy)carbonyl]amino}-3,3-difluorocyclobutane-1-carboxylic acid

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Category
BOC-Amino Acids
Catalog number
BAT-008928
CAS number
1363380-83-9
Molecular Formula
C10H15F2NO4
Molecular Weight
251.23
1-{[(Tert-butoxy)carbonyl]amino}-3,3-difluorocyclobutane-1-carboxylic acid
IUPAC Name
3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
Synonyms
1-(Boc-amino)-3,3-difluorocyclobutane-carboxylic acid
Purity
97.0%
InChI
InChI=1S/C10H15F2NO4/c1-8(2,3)17-7(16)13-9(6(14)15)4-10(11,12)5-9/h4-5H2,1-3H3,(H,13,16)(H,14,15)
InChI Key
KEYBLBUGXCHLBX-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)OC(=O)NC1(CC(C1)(F)F)C(=O)O
1. Ethyl 2-[1,3-dioxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benz[de]isoquinolin-2-yl]acetate
Song Xia, Chun-Ling Zheng, Fei-Fei He, Ya-Bin Shi, Hai-Bo Wang Acta Crystallogr Sect E Struct Rep Online. 2011 Jul 1;67(Pt 7):o1717. doi: 10.1107/S1600536811022707. Epub 2011 Jun 18.
In the title compound, C(21)H(22)N(2)O(4), the naphthalimide unit is almost planar (r.m.s. deviation = 0.081Å). The carboximide N atom and the five C atoms of the eth-oxy-carbonyl-methyl substituent also lie close to a common plane (r.m.s. deviation = 0.119Å), which subtends an angle of 71.06 (8)° to the naphthalamide plane. The piperidine ring adopts a chair conformation. In the crystal, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into zigzag chains along the a axis.
2. Ethyl 4-(1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-2-yl)benzoate
Yi Chen Chan, Abdussalam Salhin, Melati Khairuddean, Madhukar Hemamalini, Hoong-Kun Fun Acta Crystallogr Sect E Struct Rep Online. 2010 Dec 11;67(Pt 1):o98-9. doi: 10.1107/S160053681005049X.
The title compound, C(21)H(15)NO(4), was synthesized by reducing the Schiff base obtained from acenaphthenequinone and ethyl-4-aminobenzoate. The dihedral angle between the essentially planar 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline ring system [maximum deviation = 0.061 (2) Å] and the benzene ring is 75.08 (10)°. In the crystal, mol-ecules are connected via weak inter-molecular C-H⋯O hydrogen bonds, forming a two-dimensional network. The ethyl group is disordered over two sets of sites with a refined occupancy ratio of 0.502 (12):0.498 (12).
3. Crystal structures of 2-meth-oxy-isoindoline-1,3-dione, 1,3-dioxoisoindolin-2-yl methyl carbonate and 1,3-dioxo-2,3-di-hydro-1H-benzo[de]isoquinolin-2-yl methyl carbonate: three anti-convulsant compounds
Fortune Ezemobi, Henry North, Kenneth R Scott, Anthohy K Wutoh, Ray J Butcher Acta Crystallogr Sect E Struct Rep Online. 2014 Nov 5;70(Pt 12):456-61. doi: 10.1107/S1600536814023769. eCollection 2014 Dec 1.
The title compounds, C9H7NO3, (1), C10H7NO5, (2), and C14H9NO5, (3), are three potentially anti-convulsant compounds. Compounds (1) and (2) are isoindoline derivatives and (3) is an iso-quinoline derivative. Compounds (2) and (3) crystallize with two independent mol-ecules (A and B) in their asymmetric units. In all three cases, the isoindoline and benzoiso-quinoline moieties are planar [r.m.s. deviations are 0.021 Å for (1), 0.04 and 0.018 Å for (2), and 0.033 and 0.041 Å for (3)]. The substituents attached to the N atom are almost perpendicular to the mean planes of the heterocycles, with dihedral angles of 89.7 (3)° for the N-O-Cmeth-yl group in (1), 71.01 (4) and 80.00 (4)° for the N-O-C(=O)O-Cmeth-yl groups in (2), and 75.62 (14) and 74.13 (4)° for the same groups in (3). In the crystal of (1), there are unusual inter-molecular C=O⋯C contacts of 2.794 (1) and 2.873 (1) Å present in mol-ecules A and B, respectively. There are also C-H⋯O hydrogen bonds and π-π inter-actions [inter-centroid distance = 3.407 (3) Å] present, forming slabs lying parallel to (001). In the crystal of (2), the A and B mol-ecules are linked by C-H⋯O hydrogen bonds, forming slabs parallel to (10-1), which are in turn linked via a number of π-π inter-actions [the most significant centroid-centroid distances are 3.4202 (7) and 3.5445 (7) Å], forming a three-dimensional structure. In the crystal of (3), the A and B mol-ecules are linked via C-H⋯O hydrogen bonds, forming a three-dimensional structure, which is consolidated by π-π inter-actions [the most significant inter-centroid distances are 3.575 (3) and 3.578 (3) Å].
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