tert-butyl N-{9-aminobicyclo[3.3.1]nonan-3-yl}carbamate

• ChemBase ID: 280340
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: C(=O)(NC1CC2C(C(C1)CCC2)N)OC(C)(C)C
• Canonical SMILES: NC1C2CCCC1CC(C2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-11-7-9-5-4-6-10(8-11)12(9)15/h9-12H,4-8,15H2,1-3H3,(H,16,17)
• InChIKey: IRRTYOSSILIGST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{9-aminobicyclo[3.3.1]nonan-3-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{9-aminobicyclo[3.3.1]nonan-3-yl}carbamate
• Synonyms: tert-butyl 9-aminobicyclo[3.3.1]non-3-ylcarbamate

Database IDs

• MDL Number: MFCD13806403
• PubChem SID: 180665871
• PubChem CID: 43810852

CALCULATED PROPERTIES

• Acid pKa: 15.384134
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1415182
• LogD (pH = 7.4): -0.74041677
• Log P: 1.8830972
• Molar Refractivity: 70.875 cm^3
• Polarizability: 28.48516 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.516

Product Information

• Purity: 95%