[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C21H23FN2O5S — CID 2437393

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C21H23FN2O5S/c1-14-7-5-8-15(2)20(14)23-19(25)13-29-21(26)17-10-6-12-24(17)30(27,28)18-11-4-3-9-16(18)22/h3-5,7-9,11,17H,6,10,12-13H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeySCSUQXQGPOQSHN-QGZVFWFLSA-N
MW434.49 g/mol
LogP2.78
Rot. Bonds6

About [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2437393) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2437393
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C21H23FN2O5S/c1-14-7-5-8-15(2)20(14)23-19(25)13-29-21(26)17-10-6-12-24(17)30(27,28)18-11-4-3-9-16(18)22/h3-5,7-9,11,17H,6,10,12-13H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeySCSUQXQGPOQSHN-QGZVFWFLSA-N
XLogP2.78
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2448858
[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2442624
(4-methylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7569943
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3407189
(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11930030
ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11522251
(3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 8581634
(2R)-1-(2-fluorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 2119678
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 8548441
1-(2-fluorophenyl)sulfonyl-N-[1-(2-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24654663
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4802676
1-(2-fluorophenyl)sulfonyl-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 24641779

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 2437393) is [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is SCSUQXQGPOQSHN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c1-14-7-5-8-15(2)20(14)23-19(25)13-29-21(26)17-10-6-12-24(17)30(27,28)18-11-4-3-9-16(18)22/h3-5,7-9,11,17H,6,10,12-13H2,1-2H3,(H,23,25)/t17-/m1/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2437393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).