tert-butyl (1R,5S,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate

• ChemBase ID: 282283
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H]2[C@H](C1)C[C@@H]2N
• Canonical SMILES: N[C@H]1C[C@@H]2[C@H]1CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-7-4-9(12)8(7)6-13/h7-9H,4-6,12H2,1-3H3/t7-,8+,9-/m0/s1
• InChIKey: IIZSRECJUBGQCE-YIZRAAEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1R,5S,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate
• IUPAC Traditional name: tert-butyl (1R,5S,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate
• Synonyms: tert-butyl (1R,5S,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate

Database IDs

• MDL Number: MFCD17977175
• PubChem SID: 180667814
• PubChem CID: 50986392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.700686
• LogD (pH = 7.4): -2.011929
• Log P: 0.31028822
• Molar Refractivity: 57.5987 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.16

Product Information

• Purity: 95%