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

C20H21N3O5 — CID 135677756

IUPAC(3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)cc(OC)c1O
InChIInChI=1S/C20H21N3O5/c1-27-15-8-12(9-16(28-2)18(15)24)10-22-23-20(26)17-14(11-21-19(17)25)13-6-4-3-5-7-13/h3-10,14,17,24H,11H2,1-2H3,(H,21,25)(H,23,26)/b22-10+/t14-,17+/m0/s1
InChIKeyGECYCAPXJDJIMY-BUUBIHDWSA-N
MW383.40 g/mol
LogP1.39
Rot. Bonds6

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

(3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 135677756) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID135677756
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)cc(OC)c1O
InChIInChI=1S/C20H21N3O5/c1-27-15-8-12(9-16(28-2)18(15)24)10-22-23-20(26)17-14(11-21-19(17)25)13-6-4-3-5-7-13/h3-10,14,17,24H,11H2,1-2H3,(H,21,25)(H,23,26)/b22-10+/t14-,17+/m0/s1
InChIKeyGECYCAPXJDJIMY-BUUBIHDWSA-N
XLogP1.39
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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
(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
(3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135748323
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135620135
(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462880
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
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
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5144254
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 35796860

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 135677756) is (3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is COc1cc(/C=N/NC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)cc(OC)c1O.
What is the InChIKey of (3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is GECYCAPXJDJIMY-BUUBIHDWSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-27-15-8-12(9-16(28-2)18(15)24)10-22-23-20(26)17-14(11-21-19(17)25)13-6-4-3-5-7-13/h3-10,14,17,24H,11H2,1-2H3,(H,21,25)(H,23,26)/b22-10+/t14-,17+/m0/s1.
What are the key properties of (3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 135677756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).