(3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide

C21H23N3O2 — CID 35796860

IUPAC(3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
SMILESCC(C)c1ccc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C21H23N3O2/c1-14(2)16-10-8-15(9-11-16)12-23-24-21(26)19-18(13-22-20(19)25)17-6-4-3-5-7-17/h3-12,14,18-19H,13H2,1-2H3,(H,22,25)(H,24,26)/b23-12+/t18-,19-/m0/s1
InChIKeyJMBKDMVNXBNTLQ-GGJQROPYSA-N
MW349.43 g/mol
LogP2.79
Rot. Bonds5

About (3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide

(3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide (PubChem CID 35796860) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
PubChem CID35796860
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
SMILESCC(C)c1ccc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C21H23N3O2/c1-14(2)16-10-8-15(9-11-16)12-23-24-21(26)19-18(13-22-20(19)25)17-6-4-3-5-7-17/h3-12,14,18-19H,13H2,1-2H3,(H,22,25)(H,24,26)/b23-12+/t18-,19-/m0/s1
InChIKeyJMBKDMVNXBNTLQ-GGJQROPYSA-N
XLogP2.79
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135642757
methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 7462860
(3R,4S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 38032931
(3S,4R)-N-[(3,4-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 1224904
(3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide
CID 39858118
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6159848
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 98233687
(3R,4R)-N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462912
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135757445
(3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135677756
(3S,4R)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 5406050
(3R,4S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7393389

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide (CID 35796860) is (3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide is CC(C)c1ccc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide?
The InChIKey is JMBKDMVNXBNTLQ-GGJQROPYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14(2)16-10-8-15(9-11-16)12-23-24-21(26)19-18(13-22-20(19)25)17-6-4-3-5-7-17/h3-12,14,18-19H,13H2,1-2H3,(H,22,25)(H,24,26)/b23-12+/t18-,19-/m0/s1.
What are the key properties of (3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide?
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 35796860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).