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

• ChemBase ID: 66049
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C(=O)(N[C@H]1C[C@@H](C(=O)OC)CC1)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@H]1CC[C@H](C1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C15H19NO4/c1-19-14(17)12-7-8-13(9-12)16-15(18)20-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,16,18)/t12-,13+/m0/s1
• InChIKey: VDOLNJIOWMVCGN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,3R)-3-{[(benzyloxy)carbonyl]amino}cyclopentane-1-carboxylate
• IUPAC Traditional name: methyl (1S,3R)-3-{[(benzyloxy)carbonyl]amino}cyclopentane-1-carboxylate
• Synonyms: methyl (1S,3R)-3-{[(benzyloxy)carbonyl]amino}cyclopentane-1-carboxylate; Methyl (1S,3R)-3-{[(benzyloxy)carbonyl]-amino}cyclopentane-1-carboxylate

Database IDs

• MDL Number: MFCD22126138
• PubChem SID: 162031788
• PubChem CID: 66545226

CALCULATED PROPERTIES

• Acid pKa: 14.861067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2604923
• LogD (pH = 7.4): 2.2604923
• Log P: 2.2604923
• Molar Refractivity: 73.021 cm^3
• Polarizability: 28.857788 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%