(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C20H21N3O4 — CID 7462880

IUPAC(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)c1
InChIInChI=1S/C20H21N3O4/c1-26-15-8-9-17(27-2)14(10-15)11-22-23-20(25)18-16(12-21-19(18)24)13-6-4-3-5-7-13/h3-11,16,18H,12H2,1-2H3,(H,21,24)(H,23,25)/b22-11+/t16-,18+/m0/s1
InChIKeyOWMRVORSIMZQBS-YDZGNRATSA-N
MW367.41 g/mol
LogP1.68
Rot. Bonds6

About (3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 7462880) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID7462880
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)c1
InChIInChI=1S/C20H21N3O4/c1-26-15-8-9-17(27-2)14(10-15)11-22-23-20(25)18-16(12-21-19(18)24)13-6-4-3-5-7-13/h3-11,16,18H,12H2,1-2H3,(H,21,24)(H,23,25)/b22-11+/t16-,18+/m0/s1
InChIKeyOWMRVORSIMZQBS-YDZGNRATSA-N
XLogP1.68
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2,3-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 2866348
(3R,4R)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7332730
(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-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135748323
trans-(1S,2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6588159
N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11992394
(3S,4R)-N-[(2-fluorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 869612
(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 136835326
[3-[(E)-[[(3S,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 51708680

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 7462880) is (3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is COc1ccc(OC)c(/C=N/NC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)c1.
What is the InChIKey of (3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is OWMRVORSIMZQBS-YDZGNRATSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-26-15-8-9-17(27-2)14(10-15)11-22-23-20(25)18-16(12-21-19(18)24)13-6-4-3-5-7-13/h3-11,16,18H,12H2,1-2H3,(H,21,24)(H,23,25)/b22-11+/t16-,18+/m0/s1.
What are the key properties of (3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 7462880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).