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

• ChemBase ID: 37784
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: [nH]1c(c(c(c1C)C(=O)OC(C)C)C)C(=O)N1CCC(CC1)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCN(CC1)C(=O)c1[nH]c(c(c1C)C(=O)OC(C)C)C
• InChI: InChI=1S/C18H26N2O5/c1-10(2)25-18(24)15-11(3)16(19-12(15)4)17(23)20-7-5-13(6-8-20)9-14(21)22/h10,13,19H,5-9H2,1-4H3,(H,21,22)
• InChIKey: IDAKFOPXMUZHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028289
• PubChem SID: 161001091
• PubChem CID: 25220664

CALCULATED PROPERTIES

• Acid pKa: 3.949499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46459648
• LogD (pH = 7.4): -1.1647476
• Log P: 2.0226784
• Molar Refractivity: 93.9067 cm^3
• Polarizability: 35.26862 Å^3
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false