benzyl N-[(1s,3s)-3-aminocyclobutyl]carbamate

• ChemBase ID: 281177
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(N[C@H]1C[C@H](C1)N)OCc1ccccc1
• Canonical SMILES: N[C@@H]1C[C@@H](C1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H16N2O2/c13-10-6-11(7-10)14-12(15)16-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,13H2,(H,14,15)/t10-,11+
• InChIKey: DYQPBEFYUZWUNL-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1s,3s)-3-aminocyclobutyl]carbamate
• IUPAC Traditional name: benzyl N-[(1s,3s)-3-aminocyclobutyl]carbamate
• Synonyms: benzyl 3-aminocyclobutylcarbamate

Database IDs

• MDL Number: MFCD11099897
• PubChem SID: 180666708
• PubChem CID: 39871619

CALCULATED PROPERTIES

• Acid pKa: 14.99755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1997426
• LogD (pH = 7.4): -1.4661196
• Log P: 0.8080969
• Molar Refractivity: 60.6508 cm^3
• Polarizability: 24.070395 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.788

Product Information

• Purity: 95%