3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate

C16H16NO3- — CID 7442020

IUPAC3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate
SMILESCC(=O)c1cc(C)n(Cc2cccc(C(=O)[O-])c2)c1C
InChIInChI=1S/C16H17NO3/c1-10-7-15(12(3)18)11(2)17(10)9-13-5-4-6-14(8-13)16(19)20/h4-8H,9H2,1-3H3,(H,19,20)/p-1
InChIKeyIZCLQAOBWZKPKO-UHFFFAOYSA-M
MW270.31 g/mol
LogP1.72
Rot. Bonds4

About 3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate

3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate (PubChem CID 7442020) has the molecular formula C16H16NO3- and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate
PubChem CID7442020
Molecular FormulaC16H16NO3-
Molecular Weight270.31 g/mol
Exact Mass270.11
IUPAC Name3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate
SMILESCC(=O)c1cc(C)n(Cc2cccc(C(=O)[O-])c2)c1C
InChIInChI=1S/C16H17NO3/c1-10-7-15(12(3)18)11(2)17(10)9-13-5-4-6-14(8-13)16(19)20/h4-8H,9H2,1-3H3,(H,19,20)/p-1
InChIKeyIZCLQAOBWZKPKO-UHFFFAOYSA-M
XLogP1.72
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone
CID 135176722
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
3-(methylsulfanylmethyl)benzoate
CID 7129113
2-chloro-1-[1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145781
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672321
3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide
CID 100793902
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid
CID 118871352
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
sodium 3-(bromomethyl)benzoate
CID 102001976

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate?
The IUPAC name of 3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate (CID 7442020) is 3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate.
What is the SMILES notation for 3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate?
The canonical SMILES for 3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate is CC(=O)c1cc(C)n(Cc2cccc(C(=O)[O-])c2)c1C.
What is the InChIKey of 3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate?
The InChIKey is IZCLQAOBWZKPKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO3/c1-10-7-15(12(3)18)11(2)17(10)9-13-5-4-6-14(8-13)16(19)20/h4-8H,9H2,1-3H3,(H,19,20)/p-1.
What are the key properties of 3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate?
3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate has a molecular weight of 270.31 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoate is sourced from PubChem (CID 7442020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).