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

C12H16N2O2 — CID 62053398

IUPAC1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one
SMILESCn1ccc(C(=O)CN2CCC(=O)CC2)c1
InChIInChI=1S/C12H16N2O2/c1-13-5-2-10(8-13)12(16)9-14-6-3-11(15)4-7-14/h2,5,8H,3-4,6-7,9H2,1H3
InChIKeyRWEKLTUVEODRQK-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.87
Rot. Bonds3

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

1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one (PubChem CID 62053398) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one
PubChem CID62053398
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one
SMILESCn1ccc(C(=O)CN2CCC(=O)CC2)c1
InChIInChI=1S/C12H16N2O2/c1-13-5-2-10(8-13)12(16)9-14-6-3-11(15)4-7-14/h2,5,8H,3-4,6-7,9H2,1H3
InChIKeyRWEKLTUVEODRQK-UHFFFAOYSA-N
XLogP0.87
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one?
The IUPAC name of 1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one (CID 62053398) is 1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one?
The canonical SMILES for 1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one is Cn1ccc(C(=O)CN2CCC(=O)CC2)c1.
What is the InChIKey of 1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one?
The InChIKey is RWEKLTUVEODRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-13-5-2-10(8-13)12(16)9-14-6-3-11(15)4-7-14/h2,5,8H,3-4,6-7,9H2,1H3.
What are the key properties of 1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one?
1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one has a molecular weight of 220.27 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one is sourced from PubChem (CID 62053398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).