(3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C20H20N4O5 — CID 1015447

IUPAC(3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCOc1ccc(C(C)=NNC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O5/c1-12(14-8-9-17(29-2)16(10-14)24(27)28)22-23-20(26)18-15(11-21-19(18)25)13-6-4-3-5-7-13/h3-10,15,18H,11H2,1-2H3,(H,21,25)(H,23,26)/t15-,18-/m0/s1
InChIKeyHLSGNUQOGBMMPL-YJBOKZPZSA-N
MW396.40 g/mol
LogP1.97
Rot. Bonds6

About (3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 1015447) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID1015447
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCOc1ccc(C(C)=NNC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O5/c1-12(14-8-9-17(29-2)16(10-14)24(27)28)22-23-20(26)18-15(11-21-19(18)25)13-6-4-3-5-7-13/h3-10,15,18H,11H2,1-2H3,(H,21,25)(H,23,26)/t15-,18-/m0/s1
InChIKeyHLSGNUQOGBMMPL-YJBOKZPZSA-N
XLogP1.97
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-1-(3,4-dimethylphenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11992199
N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11992394
N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11961320
2-hydroxy-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,2-diphenylacetamide
CID 1113261
2-hydroxy-N-[(E)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-phenylacetamide
CID 5334872
N-[(Z)-1-(2,5-dichlorothiophen-3-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11992203
N-[(E)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]pyridine-2-carboxamide
CID 5335115
(3R,4R)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7462880
(1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98068940
cis-(1R,2S)-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7428350
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135757445
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 2866348

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 1015447) is (3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is COc1ccc(C(C)=NNC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is HLSGNUQOGBMMPL-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-12(14-8-9-17(29-2)16(10-14)24(27)28)22-23-20(26)18-15(11-21-19(18)25)13-6-4-3-5-7-13/h3-10,15,18H,11H2,1-2H3,(H,21,25)(H,23,26)/t15-,18-/m0/s1.
What are the key properties of (3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 1015447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).