1-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 37788
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: [nH]1c(c(c(c1C)C(=O)OCC)C)C(=O)N1CC(CCC1)C(=O)O
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C16H22N2O5/c1-4-23-16(22)12-9(2)13(17-10(12)3)14(19)18-7-5-6-11(8-18)15(20)21/h11,17H,4-8H2,1-3H3,(H,20,21)
• InChIKey: YHOVAULAUBWDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]piperidine-3-carboxylic acid
• Synonyms: 1-{[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]carbonyl}piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12028293
• PubChem SID: 161001095
• PubChem CID: 25220668

CALCULATED PROPERTIES

• Acid pKa: 3.9108617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.021880096
• LogD (pH = 7.4): -1.6346456
• Log P: 1.5734092
• Molar Refractivity: 84.7588 cm^3
• Polarizability: 31.613798 Å^3
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false