(1R,5S,6r)-3-azabicyclo[3.1.1]heptane-6-carboxylic acid

• ChemBase ID: 277794
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: [C@@H]12[C@H]([C@@H](C1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1[C@H]2CNC[C@@H]1C2
• InChI: InChI=1S/C7H11NO2/c9-7(10)6-4-1-5(6)3-8-2-4/h4-6,8H,1-3H2,(H,9,10)
• InChIKey: CHNUPIXQOUGTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6r)-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6r)-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
• Synonyms: (1R,5S,6R)-3-azabicyclo[3.1.1]heptane-6-carboxylic acid

Database IDs

• MDL Number: MFCD19686535
• PubChem SID: 164333704
• PubChem CID: 51641144

CALCULATED PROPERTIES

• Acid pKa: 4.1612425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7856042
• LogD (pH = 7.4): -2.770205
• Log P: -2.7702177
• Molar Refractivity: 35.6153 cm^3
• Polarizability: 14.237042 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.245

Product Information

• Purity: 95%