chempirical

1-[[(Phenylmethoxy)carbonyl]amino]cyclopropanecarboxylic acid

C12H13NO4CAS 84677-06-5235.24 g/mol

Open in Covalent MOL file
OHONHOO
Carboxylic acid

Properties

Molecular formula
C12H13NO4
Molar mass
235.24 g/mol
Exact mass
235.0845 Da
Melting point
153–158 °C
logP
1.73Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4

Identifiers

CAS number
84677-06-5
SMILES
O=C(O)C1(N=C(O)OCc2ccccc2)CC1
InChIKey
KHINKCGJKZSHAJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO4/c14-10(15)12(6-7-12)13-11(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16)(H,14,15)

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Names and synonyms

5 names
  • Cyclopropanecarboxylic acid, 1-[[(phenylmethoxy)carbonyl]amino]-
  • 1-Benzyloxycarbonylaminocyclopropanecarboxylic acid
  • N-Benzyloxycarbonyl-1-aminocyclopropanecarboxylic acid
  • 1-[(Benzyloxycarbonyl)amino]cyclopropane-1-carboxylic acid
  • 1-(Phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid

Work with 1-[[(Phenylmethoxy)carbonyl]amino]cyclopropanecarboxylic 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-[(Fmoc)amino]cyclohexanecarboxylic acid162648-54-654 % similar Benzyl N-hydroxycarbamate3426-71-954 % similar Benzyloxycarbonylglycine1138-80-353 % similar Phenylmethyl hydrazinecarboxylate5331-43-153 % similar N-(Benzyloxycarbonyl)-β-alanine2304-94-151 % similar 1-[(tert-Butoxycarbonyl)amino]cyclopropanecarboxylic acid88950-64-550 % similar Benzyloxycarbonyl-L-alanine1142-20-749 % similar Benzyloxycarbonyl-L-phenylalanine1161-13-349 % 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-Benzyloxycarbonylazetidine-3-carboxylic acid97628-92-7

Elsewhere

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