tert-butyl N-[(3R,5S)-6-azabicyclo[3.2.0]heptan-3-yl]carbamate

• ChemBase ID: 282833
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C(=O)(N[C@H]1C[C@@H]2NCC2C1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1C[C@H]2C(C1)CN2
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-8-4-7-6-12-9(7)5-8/h7-9,12H,4-6H2,1-3H3,(H,13,14)/t7?,8-,9+/m1/s1
• InChIKey: AHUMUTMZKQKDPI-ASODMVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3R,5S)-6-azabicyclo[3.2.0]heptan-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3R,5S)-6-azabicyclo[3.2.0]heptan-3-yl]carbamate
• Synonyms: tert-butyl N-[(3R,5S)-6-azabicyclo[3.2.0]heptan-3-yl]carbamate

Database IDs

• MDL Number: MFCD20441700
• PubChem SID: 180668364
• PubChem CID: 54595546

CALCULATED PROPERTIES

• Acid pKa: 15.201861
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6582353
• LogD (pH = 7.4): -2.2779193
• Log P: 0.57595444
• Molar Refractivity: 57.3032 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.446

Product Information

• Purity: 95%