(3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C20H21N3O4 — CID 135851361

IUPAC(3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCc1cc(O)c(C)c(O)c1/C=N/NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccccc1
InChIInChI=1S/C20H21N3O4/c1-11-8-16(24)12(2)18(25)14(11)10-22-23-20(27)17-15(9-21-19(17)26)13-6-4-3-5-7-13/h3-8,10,15,17,24-25H,9H2,1-2H3,(H,21,26)(H,23,27)/b22-10+/t15-,17-/m1/s1
InChIKeyLCVZCUCZLPIHDO-VTEVGKKQSA-N
MW367.41 g/mol
LogP1.69
Rot. Bonds4

About (3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 135851361) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID135851361
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCc1cc(O)c(C)c(O)c1/C=N/NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccccc1
InChIInChI=1S/C20H21N3O4/c1-11-8-16(24)12(2)18(25)14(11)10-22-23-20(27)17-15(9-21-19(17)26)13-6-4-3-5-7-13/h3-8,10,15,17,24-25H,9H2,1-2H3,(H,21,26)(H,23,27)/b22-10+/t15-,17-/m1/s1
InChIKeyLCVZCUCZLPIHDO-VTEVGKKQSA-N
XLogP1.69
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6159848
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
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135642757
(3R,4R)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135748338
(3R,4S)-N-[(E)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6895275
(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 136835326
(3R,4R)-N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462912
(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
(3R,4S)-N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135593371
(3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135748323

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 135851361) is (3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is Cc1cc(O)c(C)c(O)c1/C=N/NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is LCVZCUCZLPIHDO-VTEVGKKQSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-11-8-16(24)12(2)18(25)14(11)10-22-23-20(27)17-15(9-21-19(17)26)13-6-4-3-5-7-13/h3-8,10,15,17,24-25H,9H2,1-2H3,(H,21,26)(H,23,27)/b22-10+/t15-,17-/m1/s1.
What are the key properties of (3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(E)-(2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 135851361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).