[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate

C15H21NO4S — CID 162407868

IUPAC[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO4S/c1-11-4-8-15(9-5-11)21(18,19)16-12(2)6-7-14(16)10-20-13(3)17/h4-5,8-9,12,14H,6-7,10H2,1-3H3/t12-,14-/m0/s1
InChIKeyYVEBGGPDLXANCW-JSGCOSHPSA-N
MW311.40 g/mol
LogP2.10
Rot. Bonds4

About [(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate

[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate (PubChem CID 162407868) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is [(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate
PubChem CID162407868
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO4S/c1-11-4-8-15(9-5-11)21(18,19)16-12(2)6-7-14(16)10-20-13(3)17/h4-5,8-9,12,14H,6-7,10H2,1-3H3/t12-,14-/m0/s1
InChIKeyYVEBGGPDLXANCW-JSGCOSHPSA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate (CID 162407868) is [(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate?
The InChIKey is YVEBGGPDLXANCW-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-4-8-15(9-5-11)21(18,19)16-12(2)6-7-14(16)10-20-13(3)17/h4-5,8-9,12,14H,6-7,10H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of [(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate?
[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate has a molecular weight of 311.40 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 162407868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).