3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile

C22H22N2O2 — CID 51086285

IUPAC3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
SMILESN#CC(C(=O)CC(c1ccccc1)c1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C22H22N2O2/c23-16-20(22(26)24-13-7-8-14-24)21(25)15-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-15H2
InChIKeyMRWRRFJUIRSVNM-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.54
Rot. Bonds6

About 3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile

3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile (PubChem CID 51086285) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile.

Molecular Properties

Compound Name3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
PubChem CID51086285
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
SMILESN#CC(C(=O)CC(c1ccccc1)c1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C22H22N2O2/c23-16-20(22(26)24-13-7-8-14-24)21(25)15-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-15H2
InChIKeyMRWRRFJUIRSVNM-UHFFFAOYSA-N
XLogP3.54
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile
CID 98361679
(2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 98449673
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
(2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 98449736
2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide
CID 2771542
3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62878066
(2R)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 25233871
(2S)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 11257941
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile
CID 55154093
2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052848

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile?
The IUPAC name of 3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile (CID 51086285) is 3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile.
What is the SMILES notation for 3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile?
The canonical SMILES for 3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile is N#CC(C(=O)CC(c1ccccc1)c1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of 3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile?
The InChIKey is MRWRRFJUIRSVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c23-16-20(22(26)24-13-7-8-14-24)21(25)15-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-15H2.
What are the key properties of 3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile?
3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile has a molecular weight of 346.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile is sourced from PubChem (CID 51086285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).