(4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

C19H18N2O6S — CID 55542601

IUPAC(4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O6S/c1-26-14-5-8-17(16(10-14)21(24)25)27-19(23)12-9-18(22)20(11-12)13-3-6-15(28-2)7-4-13/h3-8,10,12H,9,11H2,1-2H3
InChIKeyHTSKMYWSPKSHFD-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.28
Rot. Bonds6

About (4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

(4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55542601) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55542601
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name(4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O6S/c1-26-14-5-8-17(16(10-14)21(24)25)27-19(23)12-9-18(22)20(11-12)13-3-6-15(28-2)7-4-13/h3-8,10,12H,9,11H2,1-2H3
InChIKeyHTSKMYWSPKSHFD-UHFFFAOYSA-N
XLogP3.28
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075954
(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704642
(4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 55754547
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46793958
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694693
4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55543629
(3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004968
1-(4-methoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46921260
(4-methoxycarbonylphenyl) (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057135
(4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057130

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55542601) is (4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(OC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HTSKMYWSPKSHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-26-14-5-8-17(16(10-14)21(24)25)27-19(23)12-9-18(22)20(11-12)13-3-6-15(28-2)7-4-13/h3-8,10,12H,9,11H2,1-2H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55542601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).