3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoic acid

• ChemBase ID: 310531
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: N1(C2CC(C1)CC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CC2CC1CC2
• InChI: InChI=1S/C9H15NO2/c11-9(12)3-4-10-6-7-1-2-8(10)5-7/h7-8H,1-6H2,(H,11,12)
• InChIKey: LHRODJLGQBVMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoic acid
• IUPAC Traditional name: 3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoic acid
• Synonyms: 3-(2-azabicyclo[2.2.1]hept-2-yl)propanoic acid

Database IDs

• CAS Number: 933735-39-8
• MDL Number: MFCD08669770

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0306046
• LogD (pH = 7.4): -2.0243433
• Log P: -2.0241976
• Molar Refractivity: 45.3243 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 40.54 Å^2