methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate

C16H17NO3 — CID 12027879

IUPACmethyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C16H17NO3/c1-11-14(12(2)18)9-15(16(19)20-3)17(11)10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3
InChIKeyHYFWJABXELUMMM-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.83
Rot. Bonds4

About methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate

methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate (PubChem CID 12027879) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
PubChem CID12027879
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C16H17NO3/c1-11-14(12(2)18)9-15(16(19)20-3)17(11)10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3
InChIKeyHYFWJABXELUMMM-UHFFFAOYSA-N
XLogP2.83
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 73294103
methyl 1-benzyl-4-hydroxyindole-2-carboxylate
CID 18522126
methyl 6-benzylthieno[2,3-b]pyrrole-5-carboxylate
CID 6625222
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
methyl 1-benzyl-4-(1-benzyl-5,6-dimethoxy-2-methoxycarbonylindol-4-yl)-5,6-dimethoxyindole-2-carboxylate
CID 25140716
methyl 3-benzyltriazole-4-carboxylate
CID 12651410
dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate
CID 102154790
1-(1-benzyl-2,5-dimethylimidazol-4-yl)ethanone
CID 139467477
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate
CID 101456575
methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate
CID 18522132

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate (CID 12027879) is methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate is COC(=O)c1cc(C(C)=O)c(C)n1Cc1ccccc1.
What is the InChIKey of methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate?
The InChIKey is HYFWJABXELUMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-14(12(2)18)9-15(16(19)20-3)17(11)10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3.
What are the key properties of methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate?
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate is sourced from PubChem (CID 12027879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).