1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H19NO3 — CID 16500468

IUPAC1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OC(C)c2ccccc2)c1C
InChIInChI=1S/C17H19NO3/c1-10-15(12(3)19)11(2)18-16(10)17(20)21-13(4)14-8-6-5-7-9-14/h5-9,13,18H,1-4H3
InChIKeyLCFRQWDVAIOXSD-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.75
Rot. Bonds4

About 1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 16500468) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID16500468
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OC(C)c2ccccc2)c1C
InChIInChI=1S/C17H19NO3/c1-10-15(12(3)19)11(2)18-16(10)17(20)21-13(4)14-8-6-5-7-9-14/h5-9,13,18H,1-4H3
InChIKeyLCFRQWDVAIOXSD-UHFFFAOYSA-N
XLogP3.75
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17393359
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 8647709
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772273
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2125094
1-phenylethyl 2-methyl-1H-indole-3-carboxylate
CID 142169853
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597654
4-acetyl-3,5-dimethyl-N-(2-methyl-1-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 46530467
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 8886155
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9362450
4-acetyl-N-benzhydryl-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 2091172

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 16500468) is 1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OC(C)c2ccccc2)c1C.
What is the InChIKey of 1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is LCFRQWDVAIOXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10-15(12(3)19)11(2)18-16(10)17(20)21-13(4)14-8-6-5-7-9-14/h5-9,13,18H,1-4H3.
What are the key properties of 1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 16500468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).