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

• ChemBase ID: 61643
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: N1(C(=O)OC(C)(C)C)[C@H]([C@H]2[C@H](C2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1[C@@H]2C[C@@H]2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8-/m1/s1
• InChIKey: RTWMQNSZCUYSJJ-BWZBUEFSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10676737
• PubChem SID: 162027384
• PubChem CID: 56773854

CALCULATED PROPERTIES

• Acid pKa: 3.8976936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60021555
• LogD (pH = 7.4): -2.2070785
• Log P: 1.0077027
• Molar Refractivity: 55.5994 cm^3
• Polarizability: 22.048151 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 134 °C; 133-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%