methyl (2S)-2-(3,4-diacetyl-2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbutanoate

• ChemBase ID: 198554
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: n1(c(c(c(c1C)C(=O)C)C(=O)C)C)[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@@H](n1c(C)c(c(c1C)C(=O)C)C(=O)C)C(C)C
• InChI: InChI=1S/C16H23NO4/c1-8(2)15(16(20)21-7)17-9(3)13(11(5)18)14(10(17)4)12(6)19/h8,15H,1-7H3/t15-/m0/s1
• InChIKey: FRJKDLXGRNLKRM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(3,4-diacetyl-2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-3-methylbutanoate

Database IDs

• PubChem SID: 164254464
• PubChem CID: 907763

CALCULATED PROPERTIES

• Acid pKa: 15.3894005
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8713605
• LogD (pH = 7.4): 1.8713605
• Log P: 1.8713605
• Molar Refractivity: 81.1617 cm^3
• Polarizability: 30.879251 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds