5-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}pentanoic acid

• ChemBase ID: 186066
• Molecular Formular: C15H25NO3
• Molecular Mass: 267.3639
• Monoisotopic Mass: 267.18344367
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C15H25NO3/c1-14(2)7-11-8-15(3,9-14)10-16(11)12(17)5-4-6-13(18)19/h11H,4-10H2,1-3H3,(H,18,19)
• InChIKey: RRIRZEFFFFDPAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}pentanoic acid
• IUPAC Traditional name: 5-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}pentanoic acid

Database IDs

• PubChem SID: 164241976
• PubChem CID: 5221564

CALCULATED PROPERTIES

• Acid pKa: 4.3950024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.761406
• LogD (pH = 7.4): -0.99422413
• Log P: 1.8977041
• Molar Refractivity: 72.3286 cm^3
• Polarizability: 28.636408 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds