(3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide

C21H23N3O5 — CID 98233687

IUPAC(3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5/c1-27-16-9-13(10-17(28-2)19(16)29-3)11-23-24-21(26)18-15(12-22-20(18)25)14-7-5-4-6-8-14/h4-11,15,18H,12H2,1-3H3,(H,22,25)(H,24,26)/b23-11+/t15-,18-/m0/s1
InChIKeyUUEXATSYEVCZBU-UPIMUTOLSA-N
MW397.43 g/mol
LogP1.69
Rot. Bonds7

About (3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide

(3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide (PubChem CID 98233687) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
PubChem CID98233687
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5/c1-27-16-9-13(10-17(28-2)19(16)29-3)11-23-24-21(26)18-15(12-22-20(18)25)14-7-5-4-6-8-14/h4-11,15,18H,12H2,1-3H3,(H,22,25)(H,24,26)/b23-11+/t15-,18-/m0/s1
InChIKeyUUEXATSYEVCZBU-UPIMUTOLSA-N
XLogP1.69
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(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
(3R,4R)-N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462912
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
(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462880
methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 7462860
(3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135748323
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135642757
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135620135
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 35796860
(3R,4S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 38032931

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide (CID 98233687) is (3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide is COc1cc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide?
The InChIKey is UUEXATSYEVCZBU-UPIMUTOLSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-27-16-9-13(10-17(28-2)19(16)29-3)11-23-24-21(26)18-15(12-22-20(18)25)14-7-5-4-6-8-14/h4-11,15,18H,12H2,1-3H3,(H,22,25)(H,24,26)/b23-11+/t15-,18-/m0/s1.
What are the key properties of (3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide?
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 98233687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).