tert-butyl N-(3-aminocyclobutyl)carbamate

• ChemBase ID: 253424
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: C(=O)(NC1CC(C1)N)OC(C)(C)C
• Canonical SMILES: NC1CC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-6(10)5-7/h6-7H,4-5,10H2,1-3H3,(H,11,12)
• InChIKey: OPDOEOOBYOABCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-aminocyclobutyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-aminocyclobutyl)carbamate
• Synonyms: tert-Butyl (3-aminocyclobutyl)carbamate; tert-butyl N-(3-aminocyclobutyl)carbamate

Database IDs

• CAS Number: 1090904-48-5
• MDL Number: MFCD12755997
• PubChem SID: 164309334
• PubChem CID: 16228707

CALCULATED PROPERTIES

• Acid pKa: 15.218894
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8702562
• LogD (pH = 7.4): -2.1366334
• Log P: 0.13758339
• Molar Refractivity: 49.8438 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%; 95+%; 98%