[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate

C15H21NO4S — CID 140981307

IUPAC[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO4S/c1-3-15(17)20-11-13-5-4-10-16(13)21(18,19)14-8-6-12(2)7-9-14/h6-9,13H,3-5,10-11H2,1-2H3/t13-/m0/s1
InChIKeySJPJMZGZOSVNDK-ZDUSSCGKSA-N
MW311.40 g/mol
LogP2.10
Rot. Bonds5

About [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate

[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate (PubChem CID 140981307) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
PubChem CID140981307
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO4S/c1-3-15(17)20-11-13-5-4-10-16(13)21(18,19)14-8-6-12(2)7-9-14/h6-9,13H,3-5,10-11H2,1-2H3/t13-/m0/s1
InChIKeySJPJMZGZOSVNDK-ZDUSSCGKSA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate
CID 7286192
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine
CID 171349964
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 115312454
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate
CID 24859643

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate (CID 140981307) is [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate is CCC(=O)OC[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate?
The InChIKey is SJPJMZGZOSVNDK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-15(17)20-11-13-5-4-10-16(13)21(18,19)14-8-6-12(2)7-9-14/h6-9,13H,3-5,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate?
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate has a molecular weight of 311.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate is sourced from PubChem (CID 140981307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).