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

• ChemBase ID: 63167
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: C(=O)(N[C@@H]1C[C@@H](C1)N)OC(C)(C)C
• Canonical SMILES: N[C@@H]1C[C@@H](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)/t6-,7+
• InChIKey: OPDOEOOBYOABCJ-KNVOCYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1s,3s)-3-aminocyclobutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1s,3s)-3-aminocyclobutyl]carbamate
• Synonyms: cis tert-Butyl N-(3-aminocyclobutyl)carbamate; cis-tert-butyl N-(3-aminocyclobutyl)carbamate

Database IDs

• CAS Number: 1212395-34-0
• MDL Number: MFCD11099896
• PubChem SID: 162028906
• 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

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.337

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%