methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate

C23H23FN4O7 — CID 55572524

IUPACmethyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H23FN4O7/c1-34-23(31)17-11-15(26-6-8-35-9-7-26)3-5-19(17)25-22(30)14-10-21(29)27(13-14)16-2-4-18(24)20(12-16)28(32)33/h2-5,11-12,14H,6-10,13H2,1H3,(H,25,30)
InChIKeyFXADWJGMCCBLHY-UHFFFAOYSA-N
MW486.46 g/mol
LogP2.35
Rot. Bonds6

About methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate

methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate (PubChem CID 55572524) has the molecular formula C23H23FN4O7 and a molecular weight of 486.46 g/mol. Its IUPAC name is methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate
PubChem CID55572524
Molecular FormulaC23H23FN4O7
Molecular Weight486.46 g/mol
Exact Mass486.16
IUPAC Namemethyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H23FN4O7/c1-34-23(31)17-11-15(26-6-8-35-9-7-26)3-5-19(17)25-22(30)14-10-21(29)27(13-14)16-2-4-18(24)20(12-16)28(32)33/h2-5,11-12,14H,6-10,13H2,1H3,(H,25,30)
InChIKeyFXADWJGMCCBLHY-UHFFFAOYSA-N
XLogP2.35
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(4-fluoro-3-nitrophenyl)-N-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55900338
N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46538978
N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55762901
ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 46538983
1-(4-fluoro-3-nitrophenyl)-N-[3-[(2-methoxyacetyl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 43055957
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46538902
(3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 25496965
1-(4-fluoro-3-nitrophenyl)-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55571396
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55670106
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
CID 46538960
N-(2-methoxy-4-nitrophenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108745144
N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55785851

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate?
The IUPAC name of methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate (CID 55572524) is methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate is COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate?
The InChIKey is FXADWJGMCCBLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O7/c1-34-23(31)17-11-15(26-6-8-35-9-7-26)3-5-19(17)25-22(30)14-10-21(29)27(13-14)16-2-4-18(24)20(12-16)28(32)33/h2-5,11-12,14H,6-10,13H2,1H3,(H,25,30).
What are the key properties of methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate?
methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate has a molecular weight of 486.46 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate is sourced from PubChem (CID 55572524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).