ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

C16H19NO2 — CID 661090

IUPACethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C16H19NO2/c1-4-19-16(18)15-10-12(2)17(13(15)3)11-14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3
InChIKeyXTRWPGXOJALRSL-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.33
Rot. Bonds4

About ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 661090) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID661090
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nameethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C16H19NO2/c1-4-19-16(18)15-10-12(2)17(13(15)3)11-14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3
InChIKeyXTRWPGXOJALRSL-UHFFFAOYSA-N
XLogP3.33
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564697
ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 90379206
(2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672303
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 32924617
ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate
CID 71506551
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672366
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672425
CID 71506352
CID 71506352
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
N-(2-aminoethyl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 119383546

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (CID 661090) is ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2ccccc2)c1C.
What is the InChIKey of ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is XTRWPGXOJALRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-19-16(18)15-10-12(2)17(13(15)3)11-14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 661090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).