(1S,3R)-3-{[(benzyloxy)carbonyl]amino}cyclopentane-1-carboxylic acid

• ChemBase ID: 65954
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: C(=O)(N[C@H]1C[C@H](CC1)C(=O)O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO4/c16-13(17)11-6-7-12(8-11)15-14(18)19-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,18)(H,16,17)/t11-,12+/m0/s1
• InChIKey: DEHMZYGMZLWARX-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-{[(benzyloxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1S,3R)-3-{[(benzyloxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• Synonyms: (1S,3R)-3-{[(benzyloxy)carbonyl]amino}cyclopentane-1-carboxylic acid; (1S,3R)-3-{[(Benzyloxy)carbonyl]amino}cyclopentane-1-carboxylic acid; Benzyl [(1R,3S)-3-carboxycyclopent-1-yl]carbamate; (1S,3R)-3-Aminocyclopentane-1-carboxylic acid, N-CBZ protected; (1S,3R)-3-{[(Benzyloxy)carbonyl]amino}-cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD22126136
• PubChem SID: 162031693
• PubChem CID: 66545224

CALCULATED PROPERTIES

• Acid pKa: 4.043241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6465849
• LogD (pH = 7.4): -1.0191467
• Log P: 2.1145983
• Molar Refractivity: 68.2519 cm^3
• Polarizability: 26.778088 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%