(3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide

C17H16N4O2 — CID 39858118

IUPAC(3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C/c1cccnc1
InChIInChI=1S/C17H16N4O2/c22-16-15(14(11-19-16)13-6-2-1-3-7-13)17(23)21-20-10-12-5-4-8-18-9-12/h1-10,14-15H,11H2,(H,19,22)(H,21,23)/b20-10+/t14-,15-/m1/s1
InChIKeyIXYMHFSREYCOFO-KJACSUPHSA-N
MW308.34 g/mol
LogP1.06
Rot. Bonds4

About (3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide

(3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide (PubChem CID 39858118) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide
PubChem CID39858118
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C/c1cccnc1
InChIInChI=1S/C17H16N4O2/c22-16-15(14(11-19-16)13-6-2-1-3-7-13)17(23)21-20-10-12-5-4-8-18-9-12/h1-10,14-15H,11H2,(H,19,22)(H,21,23)/b20-10+/t14-,15-/m1/s1
InChIKeyIXYMHFSREYCOFO-KJACSUPHSA-N
XLogP1.06
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(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
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 35796860
methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 7462860
(3S,4R)-2-oxo-4-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 7332724
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 98233687
(3S,4R)-N-[(2-fluorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 869612
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6159848
(3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135677756
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135757445
(3S,4R)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 5406050

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide (CID 39858118) is (3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide is O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C/c1cccnc1.
What is the InChIKey of (3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide?
The InChIKey is IXYMHFSREYCOFO-KJACSUPHSA-N. The full InChI is InChI=1S/C17H16N4O2/c22-16-15(14(11-19-16)13-6-2-1-3-7-13)17(23)21-20-10-12-5-4-8-18-9-12/h1-10,14-15H,11H2,(H,19,22)(H,21,23)/b20-10+/t14-,15-/m1/s1.
What are the key properties of (3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide?
(3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 39858118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).