ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C20H18FN3O6 — CID 46538983

IUPACethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H18FN3O6/c1-2-30-20(27)12-3-5-14(6-4-12)22-19(26)13-9-18(25)23(11-13)15-7-8-16(21)17(10-15)24(28)29/h3-8,10,13H,2,9,11H2,1H3,(H,22,26)
InChIKeyXMHRYEMSBKVLRW-UHFFFAOYSA-N
MW415.38 g/mol
LogP2.90
Rot. Bonds6

About ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 46538983) has the molecular formula C20H18FN3O6 and a molecular weight of 415.38 g/mol. Its IUPAC name is ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID46538983
Molecular FormulaC20H18FN3O6
Molecular Weight415.38 g/mol
Exact Mass415.12
IUPAC Nameethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H18FN3O6/c1-2-30-20(27)12-3-5-14(6-4-12)22-19(26)13-9-18(25)23(11-13)15-7-8-16(21)17(10-15)24(28)29/h3-8,10,13H,2,9,11H2,1H3,(H,22,26)
InChIKeyXMHRYEMSBKVLRW-UHFFFAOYSA-N
XLogP2.90
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46538978
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46538902
ethyl 4-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188983
(3S)-N-(4-chlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056619
1-(4-fluoro-3-nitrophenyl)-N-[3-[(2-methoxyacetyl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 43055957
ethyl 4-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 46422511
ethyl 4-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190637
ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113192053
ethyl 4-[[1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 17321875
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide
CID 55780290
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55673289
1-(4-fluoro-3-nitrophenyl)-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55671788

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 46538983) is ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is XMHRYEMSBKVLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O6/c1-2-30-20(27)12-3-5-14(6-4-12)22-19(26)13-9-18(25)23(11-13)15-7-8-16(21)17(10-15)24(28)29/h3-8,10,13H,2,9,11H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 415.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 46538983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).