ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate

C15H21NO4S — CID 134866716

IUPACethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO4S/c1-3-20-15(17)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
InChIKeyCSOYOWBHDJIOPL-ZDUSSCGKSA-N
MW311.40 g/mol
LogP2.10
Rot. Bonds5

About ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate

ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate (PubChem CID 134866716) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate
PubChem CID134866716
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO4S/c1-3-20-15(17)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
InChIKeyCSOYOWBHDJIOPL-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 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
methyl (2S)-1-(4-methylbenzenesulfonyl)-4-oxopyrrolidine-2-carboxylate
CID 44576563
methyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 24180273
methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384071
ethyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384061
ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384072
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
ethyl 2-[(3S)-2-cyclopropyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747450
ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
CID 24747526
methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
CID 24747550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate (CID 134866716) is ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate is CCOC(=O)C[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate?
The InChIKey is CSOYOWBHDJIOPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-20-15(17)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 ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate?
ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate 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 ethyl 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetate is sourced from PubChem (CID 134866716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).