ethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate

C14H19NO4S — CID 71805871

IUPACethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19NO4S/c1-2-19-14(16)15-10-6-7-12(15)11-20(17,18)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyWILDCRINHGRDSX-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.08
Rot. Bonds4

About ethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate

ethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate (PubChem CID 71805871) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate
PubChem CID71805871
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Nameethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19NO4S/c1-2-19-14(16)15-10-6-7-12(15)11-20(17,18)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyWILDCRINHGRDSX-UHFFFAOYSA-N
XLogP2.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(Phenylsulfonyl)ethyl]-1,3-oxazolan-2-one
CID 3648605
ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365324
ethyl (3S)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365345
Tert-butyl 4-(phenylsulfonyl)piperidine-1-carboxylate
CID 11067343
tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979798
tert-butyl (4S)-4-[(S)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979799
1-((1R,5S)-3-(phenylsulfonyl)-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 71808931
1-[(S)-3-(phenylsulfonyl)-1-pyrrolidinyl]-4-penten-1-one
CID 97414955
methyl [(S)-1-[3-(phenylsulfonyl)propionyl]-3-pyrrolidinylthio]acetate
CID 99982186
[(Phenylsulfonyl)acetyl]pyrrolidine
CID 21696061
ethyl 4-({(3S,4R)-4-[(4-fluorophenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}amino)piperidine-1-carboxylate
CID 20996488
Ethyl 4-[(3S4R)-4-(4-fluorobenzenesulfonyl)-11-dioxo-1lambda6-thiolan-3-YL]piperazine-1-carboxylate
CID 25763229

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate (CID 71805871) is ethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate is CCOC(=O)N1CCCC1CS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is WILDCRINHGRDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-19-14(16)15-10-6-7-12(15)11-20(17,18)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate?
ethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71805871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).