[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C22H25FN2O5S — CID 2448858

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)c(C)c1
InChIInChI=1S/C22H25FN2O5S/c1-14-11-15(2)21(16(3)12-14)24-20(26)13-30-22(27)18-8-6-10-25(18)31(28,29)19-9-5-4-7-17(19)23/h4-5,7,9,11-12,18H,6,8,10,13H2,1-3H3,(H,24,26)/t18-/m1/s1
InChIKeyHLSPPTDSADRDEO-GOSISDBHSA-N
MW448.52 g/mol
LogP3.09
Rot. Bonds6

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2448858) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2448858
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)c(C)c1
InChIInChI=1S/C22H25FN2O5S/c1-14-11-15(2)21(16(3)12-14)24-20(26)13-30-22(27)18-8-6-10-25(18)31(28,29)19-9-5-4-7-17(19)23/h4-5,7,9,11-12,18H,6,8,10,13H2,1-3H3,(H,24,26)/t18-/m1/s1
InChIKeyHLSPPTDSADRDEO-GOSISDBHSA-N
XLogP3.09
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2437393
[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-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517289
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517317
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3407189
(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
(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11930030
ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11522251
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 8548441
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55529291

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 2448858) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is HLSPPTDSADRDEO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-14-11-15(2)21(16(3)12-14)24-20(26)13-30-22(27)18-8-6-10-25(18)31(28,29)19-9-5-4-7-17(19)23/h4-5,7,9,11-12,18H,6,8,10,13H2,1-3H3,(H,24,26)/t18-/m1/s1.
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2448858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).