6-{[(benzyloxy)carbonyl]amino}spiro[3.3]heptane-2-carboxylic acid

• ChemBase ID: 281174
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: C12(CC(C(=O)O)C1)CC(NC(=O)OCc1ccccc1)C2
• Canonical SMILES: O=C(NC1CC2(C1)CC(C2)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C16H19NO4/c18-14(19)12-6-16(7-12)8-13(9-16)17-15(20)21-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,17,20)(H,18,19)
• InChIKey: YONHTWHYPRRKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(benzyloxy)carbonyl]amino}spiro[3.3]heptane-2-carboxylic acid
• IUPAC Traditional name: 6-{[(benzyloxy)carbonyl]amino}spiro[3.3]heptane-2-carboxylic acid
• Synonyms: 6-{[(benzyloxy)carbonyl]amino}spiro[3.3]heptane-2-carboxylic acid

Database IDs

• MDL Number: MFCD11099891
• PubChem SID: 180666705
• PubChem CID: 39871607

CALCULATED PROPERTIES

• Acid pKa: 4.0176115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.74535805
• LogD (pH = 7.4): -0.9109427
• Log P: 2.2379386
• Molar Refractivity: 75.4734 cm^3
• Polarizability: 29.726927 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.879

Product Information

• Purity: 95%