(3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C20H20N4O6 — CID 135714299

IUPAC(3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@@H]2c2ccccc2)c1O
InChIInChI=1S/C20H20N4O6/c1-2-30-16-9-14(24(28)29)8-13(18(16)25)10-22-23-20(27)17-15(11-21-19(17)26)12-6-4-3-5-7-12/h3-10,15,17,25H,2,11H2,1H3,(H,21,26)(H,23,27)/b22-10+/t15-,17+/m1/s1
InChIKeyTZUQEIZOYUJMOX-YFVFZYFJSA-N
MW412.40 g/mol
LogP1.68
Rot. Bonds7

About (3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 135714299) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is (3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID135714299
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name(3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@@H]2c2ccccc2)c1O
InChIInChI=1S/C20H20N4O6/c1-2-30-16-9-14(24(28)29)8-13(18(16)25)10-22-23-20(27)17-15(11-21-19(17)26)12-6-4-3-5-7-12/h3-10,15,17,25H,2,11H2,1H3,(H,21,26)(H,23,27)/b22-10+/t15-,17+/m1/s1
InChIKeyTZUQEIZOYUJMOX-YFVFZYFJSA-N
XLogP1.68
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135620135
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135478376
(3S,4R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135748323
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 135643368
(3R,4S)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 5437066
(3S,4S)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7332671
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 135578890
(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135562392
(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 136835326
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135757445
N-[(5-nitrofuran-2-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 3732864
(3R,4R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135677756

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 135714299) is (3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@@H]2c2ccccc2)c1O.
What is the InChIKey of (3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is TZUQEIZOYUJMOX-YFVFZYFJSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-2-30-16-9-14(24(28)29)8-13(18(16)25)10-22-23-20(27)17-15(11-21-19(17)26)12-6-4-3-5-7-12/h3-10,15,17,25H,2,11H2,1H3,(H,21,26)(H,23,27)/b22-10+/t15-,17+/m1/s1.
What are the key properties of (3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 135714299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).