3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 14550
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: C1(C2OC(C1C(=O)O)C=C2)C(=O)N1CCC(CC1)C(=O)N
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)O2)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C14H18N2O5/c15-12(17)7-3-5-16(6-4-7)13(18)10-8-1-2-9(21-8)11(10)14(19)20/h1-2,7-11H,3-6H2,(H2,15,17)(H,19,20)
• InChIKey: CVEQOORAHGZDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 3-(4-Carbamoyl-piperidine-1-carbonyl)-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06411473
• PubChem SID: 160977857
• PubChem CID: 3148335

CALCULATED PROPERTIES

• Acid pKa: 3.997552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8423922
• LogD (pH = 7.4): -4.491027
• Log P: -1.3305467
• Molar Refractivity: 72.235 cm^3
• Polarizability: 27.865568 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false