1-(3-methylpentanoyl)piperidine-3-carbonitrile

C12H20N2O — CID 114874755

IUPAC1-(3-methylpentanoyl)piperidine-3-carbonitrile
SMILESCCC(C)CC(=O)N1CCCC(C#N)C1
InChIInChI=1S/C12H20N2O/c1-3-10(2)7-12(15)14-6-4-5-11(8-13)9-14/h10-11H,3-7,9H2,1-2H3
InChIKeyRJWONCMFNLFNAO-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.18
Rot. Bonds3

About 1-(3-methylpentanoyl)piperidine-3-carbonitrile

1-(3-methylpentanoyl)piperidine-3-carbonitrile (PubChem CID 114874755) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(3-methylpentanoyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylpentanoyl)piperidine-3-carbonitrile
PubChem CID114874755
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-(3-methylpentanoyl)piperidine-3-carbonitrile
SMILESCCC(C)CC(=O)N1CCCC(C#N)C1
InChIInChI=1S/C12H20N2O/c1-3-10(2)7-12(15)14-6-4-5-11(8-13)9-14/h10-11H,3-7,9H2,1-2H3
InChIKeyRJWONCMFNLFNAO-UHFFFAOYSA-N
XLogP2.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl (3R)-3-cyanopiperidine-1-carboxylate
CID 130806171
(3R)-3-methyl-1-piperidin-1-ylpentan-1-one
CID 174011715
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 104982251
1-acetylpiperidine-3-carbonitrile;ethane
CID 145255147
4-[(3S)-3-cyanopiperidin-1-yl]-2,2-dimethyl-4-oxobutanamide
CID 71236309
(3R)-5-(3-cyanoazetidin-1-yl)-3-methyl-5-oxopentanamide
CID 71236251
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 114875391
1-(3-methylbutanoyl)azetidine-3-carbonitrile
CID 118034293
(3S)-5-(4-cyanopiperidin-1-yl)-3-methyl-5-oxopentanamide
CID 71236530
2-[1-(3-methylpentanoyl)pyrrolidin-3-yl]acetic acid
CID 114873775
1-[2-(4-ethoxyphenyl)acetyl]piperidine-3-carbonitrile
CID 91774861
3-methyl-1-(3-pyrimidin-2-yloxypiperidin-1-yl)pentan-1-one
CID 122257446

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpentanoyl)piperidine-3-carbonitrile?
The IUPAC name of 1-(3-methylpentanoyl)piperidine-3-carbonitrile (CID 114874755) is 1-(3-methylpentanoyl)piperidine-3-carbonitrile.
What is the SMILES notation for 1-(3-methylpentanoyl)piperidine-3-carbonitrile?
The canonical SMILES for 1-(3-methylpentanoyl)piperidine-3-carbonitrile is CCC(C)CC(=O)N1CCCC(C#N)C1.
What is the InChIKey of 1-(3-methylpentanoyl)piperidine-3-carbonitrile?
The InChIKey is RJWONCMFNLFNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-10(2)7-12(15)14-6-4-5-11(8-13)9-14/h10-11H,3-7,9H2,1-2H3.
What are the key properties of 1-(3-methylpentanoyl)piperidine-3-carbonitrile?
1-(3-methylpentanoyl)piperidine-3-carbonitrile has a molecular weight of 208.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpentanoyl)piperidine-3-carbonitrile is sourced from PubChem (CID 114874755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).