(3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C24H23N3O3 — CID 5437066

IUPAC(3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCCOc1ccc2ccccc2c1/C=N\NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccccc1
InChIInChI=1S/C24H23N3O3/c1-2-30-21-13-12-17-10-6-7-11-18(17)20(21)15-26-27-24(29)22-19(14-25-23(22)28)16-8-4-3-5-9-16/h3-13,15,19,22H,2,14H2,1H3,(H,25,28)(H,27,29)/b26-15-/t19-,22-/m1/s1
InChIKeyKAJCWJLKZXVGJH-JBKQSDLLSA-N
MW401.47 g/mol
LogP3.22
Rot. Bonds6

About (3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 5437066) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID5437066
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCCOc1ccc2ccccc2c1/C=N\NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccccc1
InChIInChI=1S/C24H23N3O3/c1-2-30-21-13-12-17-10-6-7-11-18(17)20(21)15-26-27-24(29)22-19(14-25-23(22)28)16-8-4-3-5-9-16/h3-13,15,19,22H,2,14H2,1H3,(H,25,28)(H,27,29)/b26-15-/t19-,22-/m1/s1
InChIKeyKAJCWJLKZXVGJH-JBKQSDLLSA-N
XLogP3.22
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3S,4S)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7332671
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135620135
(3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135714299
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6159848
(3S,4R)-2-oxo-4-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 98233687
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
(3R,4R)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7332730
(3R,4R)-N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462912
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
methyl 4-[[[(3R,4S)-2-oxo-4-phenylpyrrolidine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 7462860

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 5437066) is (3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is CCOc1ccc2ccccc2c1/C=N\NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is KAJCWJLKZXVGJH-JBKQSDLLSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-2-30-21-13-12-17-10-6-7-11-18(17)20(21)15-26-27-24(29)22-19(14-25-23(22)28)16-8-4-3-5-9-16/h3-13,15,19,22H,2,14H2,1H3,(H,25,28)(H,27,29)/b26-15-/t19-,22-/m1/s1.
What are the key properties of (3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 5437066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).