(1S,7S,8S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[5.1.0]octane-8-carboxylic acid

• ChemBase ID: 282091
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: [C@H]1([C@@H]2[C@H]1CCCCN2C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1[C@H]2[C@@H]1N(CCCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-7-5-4-6-8-9(10(8)14)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8-,9-,10-/m0/s1
• InChIKey: SIRIUJBYRLGXJF-GUBZILKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,7S,8S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[5.1.0]octane-8-carboxylic acid
• IUPAC Traditional name: (1S,7S,8S)-2-(tert-butoxycarbonyl)-2-azabicyclo[5.1.0]octane-8-carboxylic acid
• Synonyms: (1S,7S,8S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[5.1.0]octane-8-carboxylic acid

Database IDs

• MDL Number: MFCD16990746
• PubChem SID: 180667622
• PubChem CID: 50986439

CALCULATED PROPERTIES

• Acid pKa: 4.440074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6203791
• LogD (pH = 7.4): -1.1416821
• Log P: 1.7151084
• Molar Refractivity: 64.9276 cm^3
• Polarizability: 25.698845 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.273

Product Information

• Purity: 95%