tert-butyl N-{2-azabicyclo[2.2.1]heptan-1-ylmethyl}carbamate

• ChemBase ID: 266510
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C(=O)(NCC12NCC(C1)CC2)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC12CCC(C2)CN1
• InChI: InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)13-8-12-5-4-9(6-12)7-14-12/h9,14H,4-8H2,1-3H3,(H,13,15)
• InChIKey: VWHTWONROPCVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-azabicyclo[2.2.1]heptan-1-ylmethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-azabicyclo[2.2.1]heptan-1-ylmethyl}carbamate
• Synonyms: tert-butyl 2-azabicyclo[2.2.1]hept-1-ylmethylcarbamate

Database IDs

• MDL Number: MFCD19442665
• PubChem SID: 164322420
• PubChem CID: 47002722

CALCULATED PROPERTIES

• Acid pKa: 15.12977
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0072386
• LogD (pH = 7.4): -1.647471
• Log P: 1.227577
• Molar Refractivity: 61.958 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.884

Product Information

• Purity: 95%