benzyl N-{6-aminospiro[3.3]heptan-2-yl}carbamate

• ChemBase ID: 281175
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: C12(CC(NC(=O)OCc3ccccc3)C1)CC(C2)N
• Canonical SMILES: NC1CC2(C1)CC(C2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C15H20N2O2/c16-12-6-15(7-12)8-13(9-15)17-14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10,16H2,(H,17,18)
• InChIKey: HHKPXJWDHOCXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{6-aminospiro[3.3]heptan-2-yl}carbamate
• IUPAC Traditional name: benzyl N-{6-aminospiro[3.3]heptan-2-yl}carbamate
• Synonyms: benzyl 6-aminospiro[3.3]hept-2-ylcarbamate

Database IDs

• MDL Number: MFCD11099892
• PubChem SID: 180666706
• PubChem CID: 39871610

CALCULATED PROPERTIES

• Acid pKa: 15.101541
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5025882
• LogD (pH = 7.4): -1.0884912
• Log P: 1.5215938
• Molar Refractivity: 72.5605 cm^3
• Polarizability: 28.865799 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.409

Product Information

• Purity: 95%