(1S,6S,7S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid

• ChemBase ID: 282090
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: [C@H]1([C@@H]2[C@H]1CCCN2C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1[C@H]2[C@@H]1N(CCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-6-4-5-7-8(9(7)13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m0/s1
• InChIKey: GUOCNDJUQRXVIX-CIUDSAMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6S,7S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid
• IUPAC Traditional name: (1S,6S,7S)-2-(tert-butoxycarbonyl)-2-azabicyclo[4.1.0]heptane-7-carboxylic acid
• Synonyms: (1S,6S,7S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid

Database IDs

• MDL Number: MFCD16990745
• PubChem SID: 180667621
• PubChem CID: 50986428

CALCULATED PROPERTIES

• Acid pKa: 4.376966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11766434
• LogD (pH = 7.4): -1.6351119
• Log P: 1.2705398
• Molar Refractivity: 60.3266 cm^3
• Polarizability: 23.872164 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.714

Product Information

• Purity: 95%