[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C21H23FN2O5S — CID 51920775

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN2O5S/c1-15-4-10-18(11-5-15)30(27,28)24-12-2-3-19(24)21(26)29-14-20(25)23-13-16-6-8-17(22)9-7-16/h4-11,19H,2-3,12-14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeySUULXTXHNHMMIT-LJQANCHMSA-N
MW434.49 g/mol
LogP2.15
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 51920775) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID51920775
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN2O5S/c1-15-4-10-18(11-5-15)30(27,28)24-12-2-3-19(24)21(26)29-14-20(25)23-13-16-6-8-17(22)9-7-16/h4-11,19H,2-3,12-14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeySUULXTXHNHMMIT-LJQANCHMSA-N
XLogP2.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617586
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617627
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51921006
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2110663
1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 24617176
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
[2-oxo-2-(propylamino)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7895110
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11935099
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2105579

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 51920775) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCC(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is SUULXTXHNHMMIT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c1-15-4-10-18(11-5-15)30(27,28)24-12-2-3-19(24)21(26)29-14-20(25)23-13-16-6-8-17(22)9-7-16/h4-11,19H,2-3,12-14H2,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 51920775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).