(1R,5S,6R)-3-[(benzyloxy)carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 63189
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: O(C(=O)N1C[C@H]2[C@H](C(=O)O)[C@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]2C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H15NO4/c16-13(17)12-10-6-15(7-11(10)12)14(18)19-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,16,17)/t10-,11+,12+
• InChIKey: ICSLZBSYUJAPNS-GDNZZTSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(benzyloxy)carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[(benzyloxy)carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1S,5R)-3-Benzyloxycarbonyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

Database IDs

• CAS Number: 134575-15-8
• MDL Number: MFCD17214345
• PubChem SID: 162028928
• PubChem CID: 1279707

CALCULATED PROPERTIES

• Acid pKa: 3.8894734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.404822
• LogD (pH = 7.4): -2.0079768
• Log P: 1.2110211
• Molar Refractivity: 66.8164 cm^3
• Polarizability: 26.06307 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%