(2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile

C16H18N2O2 — CID 98449673

IUPAC(2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
SMILESN#C[C@H](C(=O)CCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C16H18N2O2/c17-12-14(16(20)18-10-4-5-11-18)15(19)9-8-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-11H2/t14-/m1/s1
InChIKeyJOMQIDZIVZFAFL-CQSZACIVSA-N
MW270.33 g/mol
LogP1.95
Rot. Bonds5

About (2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile

(2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile (PubChem CID 98449673) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile.

Molecular Properties

Compound Name(2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
PubChem CID98449673
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
SMILESN#C[C@H](C(=O)CCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C16H18N2O2/c17-12-14(16(20)18-10-4-5-11-18)15(19)9-8-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-11H2/t14-/m1/s1
InChIKeyJOMQIDZIVZFAFL-CQSZACIVSA-N
XLogP1.95
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.95
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)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 98449736
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
(2R)-N-benzyl-2-cyano-3-oxo-5-phenylpentanamide
CID 94812739
(2R)-N-(2-chlorophenyl)-2-cyano-3-oxo-5-phenylpentanamide
CID 98450225
2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide
CID 2771542
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 110347374
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
1-[(2R)-2-cyano-4-phenylbutanoyl]piperidine-4-carboxamide
CID 124733844
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
1-[4-[(1S)-1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93210582

Frequently Asked Questions

What is the IUPAC name of (2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile?
The IUPAC name of (2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile (CID 98449673) is (2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile.
What is the SMILES notation for (2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile?
The canonical SMILES for (2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile is N#C[C@H](C(=O)CCc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of (2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile?
The InChIKey is JOMQIDZIVZFAFL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-12-14(16(20)18-10-4-5-11-18)15(19)9-8-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-11H2/t14-/m1/s1.
What are the key properties of (2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile?
(2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile has a molecular weight of 270.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile is sourced from PubChem (CID 98449673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).