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

C19H18ClN3O4 — CID 135748323

IUPAC(3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCOc1cc(Cl)cc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)c1O
InChIInChI=1S/C19H18ClN3O4/c1-27-15-8-13(20)7-12(17(15)24)9-22-23-19(26)16-14(10-21-18(16)25)11-5-3-2-4-6-11/h2-9,14,16,24H,10H2,1H3,(H,21,25)(H,23,26)/b22-9+/t14-,16-/m0/s1
InChIKeyIPLGLQKRLDNVOE-ZRHGLKQXSA-N
MW387.82 g/mol
LogP2.03
Rot. Bonds5

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

(3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 135748323) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is (3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID135748323
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name(3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCOc1cc(Cl)cc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)c1O
InChIInChI=1S/C19H18ClN3O4/c1-27-15-8-13(20)7-12(17(15)24)9-22-23-19(26)16-14(10-21-18(16)25)11-5-3-2-4-6-11/h2-9,14,16,24H,10H2,1H3,(H,21,25)(H,23,26)/b22-9+/t14-,16-/m0/s1
InChIKeyIPLGLQKRLDNVOE-ZRHGLKQXSA-N
XLogP2.03
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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
(3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135677756
(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462880
(3R,4R)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135748338
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,4S)-N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135593371
(3R,4R)-N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462912
(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 136835326
(3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135714299
(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)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 135748323) is (3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is COc1cc(Cl)cc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)c1O.
What is the InChIKey of (3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is IPLGLQKRLDNVOE-ZRHGLKQXSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-27-15-8-13(20)7-12(17(15)24)9-22-23-19(26)16-14(10-21-18(16)25)11-5-3-2-4-6-11/h2-9,14,16,24H,10H2,1H3,(H,21,25)(H,23,26)/b22-9+/t14-,16-/m0/s1.
What are the key properties of (3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 387.82 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 135748323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).