phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C20H21NO6S — CID 15945420

IUPACphenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H21NO6S/c1-14-7-9-17(10-8-14)28(25,26)21-12-16(22)11-18(21)20(24)27-13-19(23)15-5-3-2-4-6-15/h2-10,16,18,22H,11-13H2,1H3/t16?,18-/m0/s1
InChIKeyYDMRYKZCIHTQAY-DAFXYXGESA-N
MW403.46 g/mol
LogP1.55
Rot. Bonds6

About phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 15945420) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namephenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID15945420
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Namephenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H21NO6S/c1-14-7-9-17(10-8-14)28(25,26)21-12-16(22)11-18(21)20(24)27-13-19(23)15-5-3-2-4-6-15/h2-10,16,18,22H,11-13H2,1H3/t16?,18-/m0/s1
InChIKeyYDMRYKZCIHTQAY-DAFXYXGESA-N
XLogP1.55
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 15945420) is phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCC(=O)c2ccccc2)cc1.
What is the InChIKey of phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is YDMRYKZCIHTQAY-DAFXYXGESA-N. The full InChI is InChI=1S/C20H21NO6S/c1-14-7-9-17(10-8-14)28(25,26)21-12-16(22)11-18(21)20(24)27-13-19(23)15-5-3-2-4-6-15/h2-10,16,18,22H,11-13H2,1H3/t16?,18-/m0/s1.
What are the key properties of phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 15945420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).