methyl 6-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]hexanoate

• ChemBase ID: 237483
• Molecular Formular: C15H22ClNO3
• Molecular Mass: 299.79308
• Monoisotopic Mass: 299.12882125
• SMILES: c1(c(n(c(c1)C)CCCCCC(=O)OC)C)C(=O)CCl
• Canonical SMILES: COC(=O)CCCCCn1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C15H22ClNO3/c1-11-9-13(14(18)10-16)12(2)17(11)8-6-4-5-7-15(19)20-3/h9H,4-8,10H2,1-3H3
• InChIKey: HMASAZDDEJNYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]hexanoate
• IUPAC Traditional name: methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate
• Synonyms: methyl 6-[3-(chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]hexanoate

Database IDs

• MDL Number: MFCD06350980
• PubChem SID: 164293393
• PubChem CID: 2094136

CALCULATED PROPERTIES

• Acid pKa: 15.359044
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8096087
• LogD (pH = 7.4): 2.8096087
• Log P: 2.8096087
• Molar Refractivity: 80.679 cm^3
• Polarizability: 30.735353 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.022

Product Information

• Purity: 95%