methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate

C14H19NO5S — CID 43409870

IUPACmethyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCCC2C(=O)OC)cc1
InChIInChI=1S/C14H19NO5S/c1-3-20-11-6-8-12(9-7-11)21(17,18)15-10-4-5-13(15)14(16)19-2/h6-9,13H,3-5,10H2,1-2H3
InChIKeyCRRQDNLKEUXPIK-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.41
Rot. Bonds5

About methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 43409870) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID43409870
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCCC2C(=O)OC)cc1
InChIInChI=1S/C14H19NO5S/c1-3-20-11-6-8-12(9-7-11)21(17,18)15-10-4-5-13(15)14(16)19-2/h6-9,13H,3-5,10H2,1-2H3
InChIKeyCRRQDNLKEUXPIK-UHFFFAOYSA-N
XLogP1.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 617150
N-tert-butyl-1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18884790
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
[1-(4-ethoxyphenyl)sulfonylpyrrolidin-2-yl]-(4-methylphenyl)methanone
CID 110395047
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298
(2R)-1-(4-ethoxyphenyl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 7263572
1-(4-ethoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 16644597

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate (CID 43409870) is methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate is CCOc1ccc(S(=O)(=O)N2CCCC2C(=O)OC)cc1.
What is the InChIKey of methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is CRRQDNLKEUXPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-20-11-6-8-12(9-7-11)21(17,18)15-10-4-5-13(15)14(16)19-2/h6-9,13H,3-5,10H2,1-2H3.
What are the key properties of methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 43409870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).