(1R,3S)-3-{[2-(benzyloxy)ethyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 682099
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)NCCOCc1ccccc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCCOCc1ccccc1
• InChI: InChI=1S/C16H21NO4/c18-15(13-6-7-14(10-13)16(19)20)17-8-9-21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,18)(H,19,20)/t13-,14+/m0/s1
• InChIKey: CLFDOQYUBBTEBO-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-{[2-(benzyloxy)ethyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-{[2-(benzyloxy)ethyl]carbamoyl}cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-({[2-(benzyloxy)ethyl]amino}carbonyl)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.173386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41865692
• LogD (pH = 7.4): -1.2888252
• Log P: 1.7625635
• Molar Refractivity: 77.8598 cm^3
• Polarizability: 30.445526 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.32
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7