[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate

C18H19NO4 — CID 40699203

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccccc2)c1C
InChIInChI=1S/C18H19NO4/c1-10-15(12(3)20)11(2)19-16(10)17(21)13(4)23-18(22)14-8-6-5-7-9-14/h5-9,13,19H,1-4H3/t13-/m0/s1
InChIKeyHIRQQVAZTRQTFL-ZDUSSCGKSA-N
MW313.35 g/mol
LogP3.26
Rot. Bonds5

About [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate (PubChem CID 40699203) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
PubChem CID40699203
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccccc2)c1C
InChIInChI=1S/C18H19NO4/c1-10-15(12(3)20)11(2)19-16(10)17(21)13(4)23-18(22)14-8-6-5-7-9-14/h5-9,13,19H,1-4H3/t13-/m0/s1
InChIKeyHIRQQVAZTRQTFL-ZDUSSCGKSA-N
XLogP3.26
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 8647503
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-bromobenzoate
CID 8648119
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 8648383
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 8840715
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 8649636
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8849897
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 17394045
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8881152
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8653257
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 8647709

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate (CID 40699203) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccccc2)c1C.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate?
The InChIKey is HIRQQVAZTRQTFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO4/c1-10-15(12(3)20)11(2)19-16(10)17(21)13(4)23-18(22)14-8-6-5-7-9-14/h5-9,13,19H,1-4H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate has a molecular weight of 313.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 40699203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).