chempirical

1-Benzyloxycarbonylazetidine-3-carboxylic acid

C12H13NO4CAS 97628-92-7235.24 g/mol

Open in Covalent MOL file
OHONOO
CarbamateCarboxylic acid

Properties

Molecular formula
C12H13NO4
Molar mass
235.24 g/mol
Exact mass
235.0845 Da
logP
1.34Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
97628-92-7
SMILES
O=C(O)C1CN(C(=O)OCc2ccccc2)C1
InChIKey
PVJPBKZGIUAESY-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO4/c14-11(15)10-6-13(7-10)12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)

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Names and synonyms

6 names
  • 1,3-Azetidinedicarboxylic acid, 1-(phenylmethyl) ester
  • 3-Hydroxymethylazetidine-1-carboxylic acid benzyl ester
  • N-Carbobenzyloxyazetidine-3-carboxylic acid
  • Azetidine-1,3-dicarboxylic acid monobenzyl ester
  • 1-Phenylmethoxycarbonylazetidine-3-carboxylic acid
  • Benzyl 3-carboxyazetidine-1-carboxylate

Work with 1-Benzyloxycarbonylazetidine-3-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Carbobenzoxy-4-piperidinecarboxylic Acid10314-98-476 % similar Benzyl 3-hydroxyazetidine-1-carboxylate128117-22-668 % similar Phenylmethyl 3-amino-1-azetidinecarboxylate112257-20-263 % similar 1-(9H-Fluoren-9-ylmethyl) 1,3-azetidinedicarboxylate193693-64-061 % similar 1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate13504-85-358 % similar (R)-(-)-1-CBZ-3-pyrrolidinol100858-33-158 % similar Benzyloxycarbonyl-L-proline1148-11-457 % similar N-(Benzyloxycarbonyl)-D-proline6404-31-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(R)-4-Benzyl-5-oxo-3-morpholinecarboxylic acid106973-36-8 (R)-Benzyl (5-oxotetrahydrofuran-3-yl)carbamate118399-28-3 (2S)-1-(Benzyloxycarbonyl)azetidine-2-carboxylic acid25654-52-8 1-[[(Phenylmethoxy)carbonyl]amino]cyclopropanecarboxylic acid84677-06-5

Elsewhere

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