1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile

C14H23N3O — CID 117005653

IUPAC1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile
SMILESCCC(C)N1CCC(N2CC(C#N)CC2=O)CC1
InChIInChI=1S/C14H23N3O/c1-3-11(2)16-6-4-13(5-7-16)17-10-12(9-15)8-14(17)18/h11-13H,3-8,10H2,1-2H3
InChIKeyPTUJZDTYHWYBSF-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.62
Rot. Bonds3

About 1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile

1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile (PubChem CID 117005653) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile
PubChem CID117005653
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile
SMILESCCC(C)N1CCC(N2CC(C#N)CC2=O)CC1
InChIInChI=1S/C14H23N3O/c1-3-11(2)16-6-4-13(5-7-16)17-10-12(9-15)8-14(17)18/h11-13H,3-8,10H2,1-2H3
InChIKeyPTUJZDTYHWYBSF-UHFFFAOYSA-N
XLogP1.62
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonitrile
CID 42259961
5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile
CID 117005786
1-(1-ethylazetidin-3-yl)-5-oxopyrrolidine-3-carbonitrile
CID 126987866
3-(1-butan-2-ylpiperidin-4-yl)-1,3-oxazolidin-2-one
CID 138608058
4-ethynyl-1-(1-propylpiperidin-4-yl)pyrrolidin-2-one
CID 168500448
4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one
CID 168687301
4-(hydroxymethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one
CID 117005596
(9aR)-2-butan-2-yl-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 146394692
1-butan-2-yl-4-(4-propan-2-ylpiperidin-1-yl)piperidine
CID 170586069
1-(1-butan-2-ylazetidin-3-yl)pyrrolidine-2,5-dione
CID 121183854
1-butan-2-yl-4-(difluoromethyl)piperidine
CID 127988916
1-butan-2-yl-N,N-dimethylpiperidin-4-amine
CID 90697678

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile (CID 117005653) is 1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile is CCC(C)N1CCC(N2CC(C#N)CC2=O)CC1.
What is the InChIKey of 1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is PTUJZDTYHWYBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-3-11(2)16-6-4-13(5-7-16)17-10-12(9-15)8-14(17)18/h11-13H,3-8,10H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile?
1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 249.36 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 117005653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).