ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate

C15H21NO4S — CID 62006305

IUPACethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C15H21NO4S/c1-3-20-15(17)13-9-7-11-16(13)12-8-5-6-10-14(12)21(18,19)4-2/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3
InChIKeyDHPLGXZTGNXGQT-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.01
Rot. Bonds5

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

ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate (PubChem CID 62006305) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate
PubChem CID62006305
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C15H21NO4S/c1-3-20-15(17)13-9-7-11-16(13)12-8-5-6-10-14(12)21(18,19)4-2/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3
InChIKeyDHPLGXZTGNXGQT-UHFFFAOYSA-N
XLogP2.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate
CID 55006616
methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate
CID 62006621
ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11522251
ethyl 1-(4-sulfamoylphenyl)pyrrolidine-2-carboxylate
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ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 97184210
ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
CID 115539392
methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate
CID 53402483
ethyl 1-(3-methyl-4-pyridinyl)piperidine-2-carboxylate
CID 113331444
ethyl 1-(4-aminophenyl)piperidine-2-carboxylate
CID 21070762
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate
CID 81298172
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate (CID 62006305) is ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1ccccc1S(=O)(=O)CC.
What is the InChIKey of ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is DHPLGXZTGNXGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-20-15(17)13-9-7-11-16(13)12-8-5-6-10-14(12)21(18,19)4-2/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3.
What are the key properties of ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate?
ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 62006305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).