methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate

C20H19N3O4 — CID 7462860

IUPACmethyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)[C@H]2C(=O)NC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H19N3O4/c1-27-20(26)15-9-7-13(8-10-15)11-22-23-19(25)17-16(12-21-18(17)24)14-5-3-2-4-6-14/h2-11,16-17H,12H2,1H3,(H,21,24)(H,23,25)/t16-,17-/m1/s1
InChIKeyRNLUSNZWALOSRL-IAGOWNOFSA-N
MW365.39 g/mol
LogP1.45
Rot. Bonds5

About methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate

methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate (PubChem CID 7462860) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate
PubChem CID7462860
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)[C@H]2C(=O)NC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H19N3O4/c1-27-20(26)15-9-7-13(8-10-15)11-22-23-19(25)17-16(12-21-18(17)24)14-5-3-2-4-6-14/h2-11,16-17H,12H2,1H3,(H,21,24)(H,23,25)/t16-,17-/m1/s1
InChIKeyRNLUSNZWALOSRL-IAGOWNOFSA-N
XLogP1.45
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.45
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-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135642757
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 35796860
(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
(3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135677756
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135757445
(3R,4S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 38032931
(3S,4R)-N-[(3,4-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 1224904
(3R,4S)-2-oxo-4-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrrolidine-3-carboxamide
CID 39858118
[4-[[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3117400
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 2866348
(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462880

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate (CID 7462860) is methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(C=NNC(=O)[C@H]2C(=O)NC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate?
The InChIKey is RNLUSNZWALOSRL-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-27-20(26)15-9-7-13(8-10-15)11-22-23-19(25)17-16(12-21-18(17)24)14-5-3-2-4-6-14/h2-11,16-17H,12H2,1H3,(H,21,24)(H,23,25)/t16-,17-/m1/s1.
What are the key properties of methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate?
methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate has a molecular weight of 365.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 7462860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).