3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile

C14H22N2O2 — CID 58958668

IUPAC3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1CCC#N
InChIInChI=1S/C14H22N2O2/c1-4-14(2,3)12(17)13(18)16-10-6-8-11(16)7-5-9-15/h11H,4-8,10H2,1-3H3
InChIKeyQVZHCHLWCLSLAG-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds5

About 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile

3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile (PubChem CID 58958668) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile
PubChem CID58958668
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1CCC#N
InChIInChI=1S/C14H22N2O2/c1-4-14(2,3)12(17)13(18)16-10-6-8-11(16)7-5-9-15/h11H,4-8,10H2,1-3H3
InChIKeyQVZHCHLWCLSLAG-UHFFFAOYSA-N
XLogP2.29
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 18738671
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N'-methylpyrrolidine-2-carbohydrazide
CID 142038755
1-[2-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 63755069
1-[2-(2-aminoethyl)piperidin-1-yl]-2,2-dimethylbutan-1-one
CID 63755560
2,2-dimethyl-1-[2-(2-oxopropyl)pyrrolidin-1-yl]butan-1-one
CID 79540481
2-(cyanomethyl)pyrrolidine-1-carboxylic acid
CID 22500499
3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione
CID 58958720
5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 58958688
propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 86586326
3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 130438738
3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione
CID 58958734
N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide
CID 87900888

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile?
The IUPAC name of 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile (CID 58958668) is 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile.
What is the SMILES notation for 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile?
The canonical SMILES for 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile is CCC(C)(C)C(=O)C(=O)N1CCCC1CCC#N.
What is the InChIKey of 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile?
The InChIKey is QVZHCHLWCLSLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-14(2,3)12(17)13(18)16-10-6-8-11(16)7-5-9-15/h11H,4-8,10H2,1-3H3.
What are the key properties of 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile?
3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile has a molecular weight of 250.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile is sourced from PubChem (CID 58958668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).