[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C21H24N2O5S — CID 11907606

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-10-12-18(13-11-15)29(26,27)23-14-6-9-19(23)21(25)28-16(2)20(24)22-17-7-4-3-5-8-17/h3-5,7-8,10-13,16,19H,6,9,14H2,1-2H3,(H,22,24)/t16-,19+/m1/s1
InChIKeyLUPPZDWBEZCZBP-APWZRJJASA-N
MW416.50 g/mol
LogP2.72
Rot. Bonds6

About [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 11907606) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID11907606
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-10-12-18(13-11-15)29(26,27)23-14-6-9-19(23)21(25)28-16(2)20(24)22-17-7-4-3-5-8-17/h3-5,7-8,10-13,16,19H,6,9,14H2,1-2H3,(H,22,24)/t16-,19+/m1/s1
InChIKeyLUPPZDWBEZCZBP-APWZRJJASA-N
XLogP2.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11925468
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617609
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 42898353
[(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907611
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534262
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 27931571
1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 55335881
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
(2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 175362968

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 11907606) is [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is LUPPZDWBEZCZBP-APWZRJJASA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-10-12-18(13-11-15)29(26,27)23-14-6-9-19(23)21(25)28-16(2)20(24)22-17-7-4-3-5-8-17/h3-5,7-8,10-13,16,19H,6,9,14H2,1-2H3,(H,22,24)/t16-,19+/m1/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11907606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).