ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate

C20H19FN2O6S — CID 93059322

IUPACethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H19FN2O6S/c1-2-29-20(26)13-4-3-5-15(12-13)22-19(25)17-10-11-18(24)23(17)30(27,28)16-8-6-14(21)7-9-16/h3-9,12,17H,2,10-11H2,1H3,(H,22,25)/t17-/m1/s1
InChIKeyOHMPOPXFRPSLKQ-QGZVFWFLSA-N
MW434.45 g/mol
LogP2.32
Rot. Bonds6

About ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate

ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 93059322) has the molecular formula C20H19FN2O6S and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate
PubChem CID93059322
Molecular FormulaC20H19FN2O6S
Molecular Weight434.45 g/mol
Exact Mass434.09
IUPAC Nameethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H19FN2O6S/c1-2-29-20(26)13-4-3-5-15(12-13)22-19(25)17-10-11-18(24)23(17)30(27,28)16-8-6-14(21)7-9-16/h3-9,12,17H,2,10-11H2,1H3,(H,22,25)/t17-/m1/s1
InChIKeyOHMPOPXFRPSLKQ-QGZVFWFLSA-N
XLogP2.32
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95074289
(2S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 93072370
(2S)-N-(3-fluoro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 93072342
(2R)-1-(3,4-dimethylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95074322
(2R)-N-(3,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1093265
ethyl 3-[(5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110462157
ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 108802661
ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 46774412
N-(3-acetylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 110373964
(2R)-N-[4-[(2S)-butan-2-yl]phenyl]-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 2212556
ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
CID 60528914
1-(benzenesulfonyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 46351356

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate (CID 93059322) is ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is OHMPOPXFRPSLKQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19FN2O6S/c1-2-29-20(26)13-4-3-5-15(12-13)22-19(25)17-10-11-18(24)23(17)30(27,28)16-8-6-14(21)7-9-16/h3-9,12,17H,2,10-11H2,1H3,(H,22,25)/t17-/m1/s1.
What are the key properties of ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate?
ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 434.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-1-(4-fluorophenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 93059322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).