4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide

C12H19N3O2 — CID 71236309

IUPAC4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide
SMILESCC(C)(CC(=O)N1CCC[C@H](C#N)C1)C(N)=O
InChIInChI=1S/C12H19N3O2/c1-12(2,11(14)17)6-10(16)15-5-3-4-9(7-13)8-15/h9H,3-6,8H2,1-2H3,(H2,14,17)/t9-/m1/s1
InChIKeyIZFHGZVUMIZDHR-SECBINFHSA-N
MW237.30 g/mol
LogP0.65
Rot. Bonds3

About 4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide

4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide (PubChem CID 71236309) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide
PubChem CID71236309
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide
SMILESCC(C)(CC(=O)N1CCC[C@H](C#N)C1)C(N)=O
InChIInChI=1S/C12H19N3O2/c1-12(2,11(14)17)6-10(16)15-5-3-4-9(7-13)8-15/h9H,3-6,8H2,1-2H3,(H2,14,17)/t9-/m1/s1
InChIKeyIZFHGZVUMIZDHR-SECBINFHSA-N
XLogP0.65
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-acetylpiperidine-3-carbonitrile;ethane
CID 145255147
1-(3-methylpentanoyl)piperidine-3-carbonitrile
CID 114874755
1-(cyclooctanecarbonyl)piperidine-3-carbonitrile
CID 65018910
1-[1-(2-aminoacetyl)piperidin-4-yl]pyrrolidine-3-carbonitrile
CID 142427579
propan-2-yl (3R)-3-cyanopiperidine-1-carboxylate
CID 130806171
(2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate
CID 129199259
1-[1-(3-cyanopiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]imidazole-2-carboxamide
CID 173085338
(3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile
CID 90446893
1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carbonitrile
CID 91781505
1-[3-(2-aminoethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 63766130
2-amino-1-(3-sulfanylpiperidin-1-yl)ethanone
CID 84755275
4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile
CID 131042021

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide?
The IUPAC name of 4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide (CID 71236309) is 4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide.
What is the SMILES notation for 4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide?
The canonical SMILES for 4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide is CC(C)(CC(=O)N1CCC[C@H](C#N)C1)C(N)=O.
What is the InChIKey of 4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide?
The InChIKey is IZFHGZVUMIZDHR-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,11(14)17)6-10(16)15-5-3-4-9(7-13)8-15/h9H,3-6,8H2,1-2H3,(H2,14,17)/t9-/m1/s1.
What are the key properties of 4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide?
4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide has a molecular weight of 237.30 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide is sourced from PubChem (CID 71236309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).