(4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate

C20H17F3N2O6 — CID 55754547

IUPAC(4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate
SMILESCOc1ccc(OC(=O)C2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17F3N2O6/c1-30-15-5-6-17(16(9-15)25(28)29)31-19(27)13-8-18(26)24(11-13)10-12-3-2-4-14(7-12)20(21,22)23/h2-7,9,13H,8,10-11H2,1H3
InChIKeyQMDSWBRICQLTFU-UHFFFAOYSA-N
MW438.36 g/mol
LogP3.58
Rot. Bonds6

About (4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate

(4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate (PubChem CID 55754547) has the molecular formula C20H17F3N2O6 and a molecular weight of 438.36 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate
PubChem CID55754547
Molecular FormulaC20H17F3N2O6
Molecular Weight438.36 g/mol
Exact Mass438.10
IUPAC Name(4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate
SMILESCOc1ccc(OC(=O)C2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17F3N2O6/c1-30-15-5-6-17(16(9-15)25(28)29)31-19(27)13-8-18(26)24(11-13)10-12-3-2-4-14(7-12)20(21,22)23/h2-7,9,13H,8,10-11H2,1H3
InChIKeyQMDSWBRICQLTFU-UHFFFAOYSA-N
XLogP3.58
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55542601
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40842332
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
N-[4-(2-methoxyethoxy)phenyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55763241
N-[[3-(methoxymethyl)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47041524
N-(2-amino-2-methylpropyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119627320
(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 10224810
2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119249849
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 119410591
1-(4-methoxyphenyl)-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46109930
N-(1-aminopropan-2-yl)-N-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119582564
N-[[2-(methoxymethyl)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47040518

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate (CID 55754547) is (4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate is COc1ccc(OC(=O)C2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is QMDSWBRICQLTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O6/c1-30-15-5-6-17(16(9-15)25(28)29)31-19(27)13-8-18(26)24(11-13)10-12-3-2-4-14(7-12)20(21,22)23/h2-7,9,13H,8,10-11H2,1H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate?
(4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 438.36 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 55754547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).