(2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile

C16H17ClN2O2 — CID 98449736

IUPAC(2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile
SMILESN#C[C@@H](C(=O)CCc1ccccc1Cl)C(=O)N1CCCC1
InChIInChI=1S/C16H17ClN2O2/c17-14-6-2-1-5-12(14)7-8-15(20)13(11-18)16(21)19-9-3-4-10-19/h1-2,5-6,13H,3-4,7-10H2/t13-/m0/s1
InChIKeyFQHZZQGONBMGLF-ZDUSSCGKSA-N
MW304.78 g/mol
LogP2.60
Rot. Bonds5

About (2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile

(2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile (PubChem CID 98449736) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is (2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile.

Molecular Properties

Compound Name(2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile
PubChem CID98449736
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name(2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile
SMILESN#C[C@@H](C(=O)CCc1ccccc1Cl)C(=O)N1CCCC1
InChIInChI=1S/C16H17ClN2O2/c17-14-6-2-1-5-12(14)7-8-15(20)13(11-18)16(21)19-9-3-4-10-19/h1-2,5-6,13H,3-4,7-10H2/t13-/m0/s1
InChIKeyFQHZZQGONBMGLF-ZDUSSCGKSA-N
XLogP2.60
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.60
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

(2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 98449673
3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 51086285
(2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile
CID 98361679
1-(2-chlorophenyl)-4-methylpentan-3-one
CID 43370393
3-(2-chlorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93032761
2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052848
7-(2-chlorophenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 155511120
(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431489
(2R)-2-(3-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449659
2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47273815
(2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98471029
(2R)-N-(2-chlorophenyl)-2-cyano-3-oxo-5-phenylpentanamide
CID 98450225

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile?
The IUPAC name of (2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile (CID 98449736) is (2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile.
What is the SMILES notation for (2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile?
The canonical SMILES for (2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile is N#C[C@@H](C(=O)CCc1ccccc1Cl)C(=O)N1CCCC1.
What is the InChIKey of (2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile?
The InChIKey is FQHZZQGONBMGLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-14-6-2-1-5-12(14)7-8-15(20)13(11-18)16(21)19-9-3-4-10-19/h1-2,5-6,13H,3-4,7-10H2/t13-/m0/s1.
What are the key properties of (2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile?
(2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile has a molecular weight of 304.78 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile is sourced from PubChem (CID 98449736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).