1-{3,5-dimethyl-4-[(propan-2-yloxy)carbonyl]-1H-pyrrole-2-carbonyl}piperidine-4-carboxylic acid

• ChemBase ID: 37773
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: [nH]1c(c(c(c1C)C(=O)OC(C)C)C)C(=O)N1CCC(CC1)C(=O)O
• Canonical SMILES: CC(OC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C17H24N2O5/c1-9(2)24-17(23)13-10(3)14(18-11(13)4)15(20)19-7-5-12(6-8-19)16(21)22/h9,12,18H,5-8H2,1-4H3,(H,21,22)
• InChIKey: OBOAYGPJIMOIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028277
• PubChem SID: 161001080
• PubChem CID: 25220652

CALCULATED PROPERTIES

• Acid pKa: 3.9685473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29431933
• LogD (pH = 7.4): -1.342864
• Log P: 1.8340768
• Molar Refractivity: 89.3316 cm^3
• Polarizability: 33.44033 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