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

C15H21N3O3 — CID 8549432

IUPAC4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCNC(=O)C2)c1C
InChIInChI=1S/C15H21N3O3/c1-8-13(11(4)19)9(2)17-14(8)15(21)10(3)18-6-5-16-12(20)7-18/h10,17H,5-7H2,1-4H3,(H,16,20)/t10-/m0/s1
InChIKeySEUXOQPBBJIZCP-JTQLQIEISA-N
MW291.35 g/mol
LogP0.84
Rot. Bonds4

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

4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one (PubChem CID 8549432) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one
PubChem CID8549432
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCNC(=O)C2)c1C
InChIInChI=1S/C15H21N3O3/c1-8-13(11(4)19)9(2)17-14(8)15(21)10(3)18-6-5-16-12(20)7-18/h10,17H,5-7H2,1-4H3,(H,16,20)/t10-/m0/s1
InChIKeySEUXOQPBBJIZCP-JTQLQIEISA-N
XLogP0.84
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one with MolForge

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-piperidin-1-ylpropan-1-one
CID 17398141
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 40882684
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-methylmorpholin-4-yl]propan-1-one
CID 51887065
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 100633534
4-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-2-one
CID 134038447
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 8834885
3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46631968
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 41118103
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
4-(4-oxopentan-2-yl)piperazin-2-one
CID 64698316
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
methyl 2,4-dimethyl-5-(2-morpholin-4-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 17399381

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one?
The IUPAC name of 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one (CID 8549432) is 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one?
The canonical SMILES for 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCNC(=O)C2)c1C.
What is the InChIKey of 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one?
The InChIKey is SEUXOQPBBJIZCP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21N3O3/c1-8-13(11(4)19)9(2)17-14(8)15(21)10(3)18-6-5-16-12(20)7-18/h10,17H,5-7H2,1-4H3,(H,16,20)/t10-/m0/s1.
What are the key properties of 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one?
4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one has a molecular weight of 291.35 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one is sourced from PubChem (CID 8549432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).