3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one

C15H22N2O2 — CID 115276631

IUPAC3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one
SMILESCC1(C)CN(C(=O)CCCc2cc[nH]c2)CCC1=O
InChIInChI=1S/C15H22N2O2/c1-15(2)11-17(9-7-13(15)18)14(19)5-3-4-12-6-8-16-10-12/h6,8,10,16H,3-5,7,9,11H2,1-2H3
InChIKeyRRUXTZGIAIBSPJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.16
Rot. Bonds4

About 3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one

3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one (PubChem CID 115276631) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one
PubChem CID115276631
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one
SMILESCC1(C)CN(C(=O)CCCc2cc[nH]c2)CCC1=O
InChIInChI=1S/C15H22N2O2/c1-15(2)11-17(9-7-13(15)18)14(19)5-3-4-12-6-8-16-10-12/h6,8,10,16H,3-5,7,9,11H2,1-2H3
InChIKeyRRUXTZGIAIBSPJ-UHFFFAOYSA-N
XLogP2.16
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-(5-methylhexanoyl)piperidin-4-one
CID 115276610
1-[2-(aminomethyl)-2-methylpiperidin-1-yl]-4-(1H-pyrrol-3-yl)butan-1-one
CID 115270787
1-[4-(1H-pyrrol-3-yl)butanoyl]piperidine-3-carboxylic acid
CID 82486332
3,3-dimethyl-1-[2-(1-methylpyrrolidin-3-yl)acetyl]piperidin-4-one
CID 115276606
1-[4-(1-methylpyrrol-3-yl)butanoyl]piperidin-4-one
CID 82480285
2,2-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-one
CID 115275193
N'-methyl-4-(1H-pyrrol-3-yl)butanehydrazide
CID 116846512
1-(3,3-dimethylpiperazin-1-yl)-4-pyridin-4-ylbutan-1-one
CID 115273253
3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one
CID 115276564
benzyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
CID 22278861
N-[3-(1H-pyrrol-3-yl)propyl]piperazine-1-carboxamide
CID 82291687
2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one?
The IUPAC name of 3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one (CID 115276631) is 3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one is CC1(C)CN(C(=O)CCCc2cc[nH]c2)CCC1=O.
What is the InChIKey of 3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one?
The InChIKey is RRUXTZGIAIBSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2)11-17(9-7-13(15)18)14(19)5-3-4-12-6-8-16-10-12/h6,8,10,16H,3-5,7,9,11H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one?
3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one has a molecular weight of 262.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(1H-pyrrol-3-yl)butanoyl]piperidin-4-one is sourced from PubChem (CID 115276631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).