[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

C17H21NO4 — CID 9065574

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)C[C@H]2C=CCC2)c1C
InChIInChI=1S/C17H21NO4/c1-10-16(12(3)19)11(2)18-17(10)14(20)9-22-15(21)8-13-6-4-5-7-13/h4,6,13,18H,5,7-9H2,1-3H3/t13-/m0/s1
InChIKeyWQDZOSRNTMPUKX-ZDUSSCGKSA-N
MW303.36 g/mol
LogP2.92
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (PubChem CID 9065574) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
PubChem CID9065574
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)C[C@H]2C=CCC2)c1C
InChIInChI=1S/C17H21NO4/c1-10-16(12(3)19)11(2)18-17(10)14(20)9-22-15(21)8-13-6-4-5-7-13/h4,6,13,18H,5,7-9H2,1-3H3/t13-/m0/s1
InChIKeyWQDZOSRNTMPUKX-ZDUSSCGKSA-N
XLogP2.92
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350656
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554789
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814141
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-oxo-1-pyridinyl)acetate
CID 8986834
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593200
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 3343545
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 29180013
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8919456
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739253
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2630134
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821436
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842062

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (CID 9065574) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C[C@H]2C=CCC2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The InChIKey is WQDZOSRNTMPUKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO4/c1-10-16(12(3)19)11(2)18-17(10)14(20)9-22-15(21)8-13-6-4-5-7-13/h4,6,13,18H,5,7-9H2,1-3H3/t13-/m0/s1.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate has a molecular weight of 303.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9065574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).