tert-butyl N-{4-aminobicyclo[2.1.1]hexan-1-yl}carbamate

• ChemBase ID: 280903
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C12(NC(=O)OC(C)(C)C)CC(C1)(N)CC2
• Canonical SMILES: O=C(OC(C)(C)C)NC12CCC(C1)(C2)N
• InChI: InChI=1S/C11H20N2O2/c1-9(2,3)15-8(14)13-11-5-4-10(12,6-11)7-11/h4-7,12H2,1-3H3,(H,13,14)
• InChIKey: BNNXJCJQIVVPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{4-aminobicyclo[2.1.1]hexan-1-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{4-aminobicyclo[2.1.1]hexan-1-yl}carbamate
• Synonyms: tert-butyl 4-aminobicyclo[2.1.1]hex-1-ylcarbamate

Database IDs

• MDL Number: MFCD13806409
• PubChem SID: 180666434
• PubChem CID: 25324815

CALCULATED PROPERTIES

• Acid pKa: 14.752654
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6277094
• LogD (pH = 7.4): -2.0753803
• Log P: 0.39091828
• Molar Refractivity: 57.164 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.651

Product Information

• Purity: 95%