1-{3-[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoyl}piperidine-4-carboxylic acid

• ChemBase ID: 37774
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: [nH]1c(c(c(c1C(=O)OCC)C)CCC(=O)N1CCC(CC1)C(=O)O)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)CCC(=O)N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C18H26N2O5/c1-4-25-18(24)16-11(2)14(12(3)19-16)5-6-15(21)20-9-7-13(8-10-20)17(22)23/h13,19H,4-10H2,1-3H3,(H,22,23)
• InChIKey: SHRUXHHMCQWNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028278
• PubChem SID: 161001081
• PubChem CID: 25220653

CALCULATED PROPERTIES

• Acid pKa: 4.20717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5303188
• LogD (pH = 7.4): -1.1863396
• Log P: 1.8422358
• Molar Refractivity: 93.5652 cm^3
• Polarizability: 35.469692 Å^3
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false