3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]benzoic acid

• ChemBase ID: 193704
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: N1(C(=O)[C@]2(C([C@H](C1=O)CC2)(C)C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)N1C(=O)[C@@H]2CC[C@@](C1=O)(C2(C)C)C
• InChI: InChI=1S/C17H19NO4/c1-16(2)12-7-8-17(16,3)15(22)18(13(12)19)11-6-4-5-10(9-11)14(20)21/h4-6,9,12H,7-8H2,1-3H3,(H,20,21)/t12-,17-/m0/s1
• InChIKey: RJZCEWWZBKTLLG-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]benzoic acid
• IUPAC Traditional name: 3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]benzoic acid

Database IDs

• PubChem SID: 164249614
• PubChem CID: 6575364

CALCULATED PROPERTIES

• Acid pKa: 3.8929746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1431558
• LogD (pH = 7.4): -0.4615745
• Log P: 2.7556417
• Molar Refractivity: 79.6844 cm^3
• Polarizability: 30.906603 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds