tert-butyl N-{5-aminobicyclo[3.1.1]heptan-1-yl}carbamate

• ChemBase ID: 266512
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C12(NC(=O)OC(C)(C)C)CC(C1)(N)CCC2
• Canonical SMILES: O=C(OC(C)(C)C)NC12CCCC(C1)(C2)N
• InChI: InChI=1S/C12H22N2O2/c1-10(2,3)16-9(15)14-12-6-4-5-11(13,7-12)8-12/h4-8,13H2,1-3H3,(H,14,15)
• InChIKey: CXZHLLYWULEMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{5-aminobicyclo[3.1.1]heptan-1-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{5-aminobicyclo[3.1.1]heptan-1-yl}carbamate
• Synonyms: tert-butyl N-{5-aminobicyclo[3.1.1]heptan-1-yl}carbamate

Database IDs

• MDL Number: MFCD13806410
• PubChem SID: 164322422
• PubChem CID: 25324817

CALCULATED PROPERTIES

• Acid pKa: 14.806405
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1832068
• LogD (pH = 7.4): -1.6322832
• Log P: 0.83548695
• Molar Refractivity: 61.765 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.21

Product Information

• Purity: 95%