(1R,3S,5R)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

• ChemBase ID: 254614
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: N1([C@H]2[C@H](C2)C[C@H]1C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8+/m1/s1
• InChIKey: VXIIZQXOIDYWBS-PRJMDXOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5R)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• IUPAC Traditional name: (1R,3S,5R)-2-(tert-butoxycarbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• Synonyms: (1R,3S,5R)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

Database IDs

• MDL Number: MFCD08691405
• PubChem SID: 164310524
• PubChem CID: 11020613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46700016
• LogD (pH = 7.4): -2.075562
• Log P: 1.1372586
• Molar Refractivity: 55.4696 cm^3
• Polarizability: 22.048151 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9014904

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.664

Product Information

• Purity: 95%