1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one

C12H16N2O2 — CID 82472618

IUPAC1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
SMILESCn1ccc(CC(=O)N2CCC(=O)CC2)c1
InChIInChI=1S/C12H16N2O2/c1-13-5-2-10(9-13)8-12(16)14-6-3-11(15)4-7-14/h2,5,9H,3-4,6-8H2,1H3
InChIKeyUILACLYZULMPDX-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.76
Rot. Bonds2

About 1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one

1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one (PubChem CID 82472618) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
PubChem CID82472618
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
SMILESCn1ccc(CC(=O)N2CCC(=O)CC2)c1
InChIInChI=1S/C12H16N2O2/c1-13-5-2-10(9-13)8-12(16)14-6-3-11(15)4-7-14/h2,5,9H,3-4,6-8H2,1H3
InChIKeyUILACLYZULMPDX-UHFFFAOYSA-N
XLogP0.76
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylpyrrol-3-yl)-1-piperazin-1-ylethanone
CID 82283489
1-[4-(1-methylpyrrol-3-yl)butanoyl]piperidin-4-one
CID 82480285
2,2-dimethyl-1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110801545
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768939
1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815895
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768958
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110804329
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110815872
phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate
CID 110803602
2-(1-methylpyrrol-3-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110804918
2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816466

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one?
The IUPAC name of 1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one (CID 82472618) is 1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one?
The canonical SMILES for 1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one is Cn1ccc(CC(=O)N2CCC(=O)CC2)c1.
What is the InChIKey of 1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one?
The InChIKey is UILACLYZULMPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-13-5-2-10(9-13)8-12(16)14-6-3-11(15)4-7-14/h2,5,9H,3-4,6-8H2,1H3.
What are the key properties of 1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one?
1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one has a molecular weight of 220.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one is sourced from PubChem (CID 82472618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).