tert-butyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate

• ChemBase ID: 282854
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N1(C(=O)OC(C)(C)C)C2C[C@@H](C1CC2)N
• Canonical SMILES: N[C@H]1CC2N(C1CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-4-5-9(13)8(12)6-7/h7-9H,4-6,12H2,1-3H3/t7?,8-,9?/m0/s1
• InChIKey: JRZFZVWZIJNIEQ-MGURRDGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate
• Synonyms: tert-butyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate

Database IDs

• MDL Number: MFCD20441707
• PubChem SID: 180668385
• PubChem CID: 54595559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2117245
• LogD (pH = 7.4): -1.2046477
• Log P: 0.76686424
• Molar Refractivity: 57.0863 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): 1.439

Product Information

• Purity: 95%