5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile

C13H21N3O — CID 117005786

IUPAC5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile
SMILESCC(C)N1CCCC(N2CC(C#N)CC2=O)C1
InChIInChI=1S/C13H21N3O/c1-10(2)15-5-3-4-12(9-15)16-8-11(7-14)6-13(16)17/h10-12H,3-6,8-9H2,1-2H3
InChIKeyCPVXNRNLVNYFEC-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.23
Rot. Bonds2

About 5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile

5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile (PubChem CID 117005786) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile
PubChem CID117005786
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile
SMILESCC(C)N1CCCC(N2CC(C#N)CC2=O)C1
InChIInChI=1S/C13H21N3O/c1-10(2)15-5-3-4-12(9-15)16-8-11(7-14)6-13(16)17/h10-12H,3-6,8-9H2,1-2H3
InChIKeyCPVXNRNLVNYFEC-UHFFFAOYSA-N
XLogP1.23
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonitrile
CID 42259961
1-(1-butan-2-ylpiperidin-4-yl)-5-oxopyrrolidine-3-carbonitrile
CID 117005653
1-(1-ethylazetidin-3-yl)-5-oxopyrrolidine-3-carbonitrile
CID 126987866
4-chloro-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one
CID 168687301
1-[1-(2-methylpropyl)piperidin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 117005579
acetonitrile;1-propan-2-ylpiperidin-3-ol
CID 144865621
4-(hydroxymethyl)-1-[1-(3-methylbutyl)piperidin-3-yl]pyrrolidin-2-one
CID 117005709
4-(hydroxymethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one
CID 117005596
ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 145315776
(8aR)-2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;ethane
CID 161281609
ethane;1-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)imidazolidin-2-one;1-propan-2-ylpyrrolidine;1-(1-propan-2-ylpyrrolidin-3-yl)pyrrolidin-2-one
CID 159931376
4-oxo-1-propan-2-ylpiperidine-3-carbonitrile
CID 83845869

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile?
The IUPAC name of 5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile (CID 117005786) is 5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile is CC(C)N1CCCC(N2CC(C#N)CC2=O)C1.
What is the InChIKey of 5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile?
The InChIKey is CPVXNRNLVNYFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(2)15-5-3-4-12(9-15)16-8-11(7-14)6-13(16)17/h10-12H,3-6,8-9H2,1-2H3.
What are the key properties of 5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile?
5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 117005786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).