1-{[(benzyloxy)carbonyl]amino}cyclopentane-1-carboxylic acid

• ChemBase ID: 269279
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: C1(NC(=O)OCc2ccccc2)(C(=O)O)CCCC1
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO4/c16-12(17)14(8-4-5-9-14)15-13(18)19-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,18)(H,16,17)
• InChIKey: IXXMJXGMYKDTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(benzyloxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-{[(benzyloxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• Synonyms: 1-{[(benzyloxy)carbonyl]amino}cyclopentane-1-carboxylic acid; Cbz-Cycloleucine

Database IDs

• CAS Number: 17191-44-5
• MDL Number: MFCD02094399
• PubChem SID: 164325189
• PubChem CID: 1512635

CALCULATED PROPERTIES

• Acid pKa: 3.7919476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88801104
• LogD (pH = 7.4): -0.6680778
• Log P: 2.5979843
• Molar Refractivity: 68.1364 cm^3
• Polarizability: 26.778088 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.682

Product Information

• Purity: 95%; 95+%