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

C14H19NO4S — CID 617150

IUPACmethyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCc1ccc(S(=O)(=O)N2CCCC2C(=O)OC)cc1
InChIInChI=1S/C14H19NO4S/c1-3-11-6-8-12(9-7-11)20(17,18)15-10-4-5-13(15)14(16)19-2/h6-9,13H,3-5,10H2,1-2H3
InChIKeyDDLULSFNTBUSEU-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.58
Rot. Bonds4

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

methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 617150) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID617150
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCc1ccc(S(=O)(=O)N2CCCC2C(=O)OC)cc1
InChIInChI=1S/C14H19NO4S/c1-3-11-6-8-12(9-7-11)20(17,18)15-10-4-5-13(15)14(16)19-2/h6-9,13H,3-5,10H2,1-2H3
InChIKeyDDLULSFNTBUSEU-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
1-(4-bromophenyl)sulfonyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24617132
(2S)-N-benzyl-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxamide
CID 101173679
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 617150) is methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate is CCc1ccc(S(=O)(=O)N2CCCC2C(=O)OC)cc1.
What is the InChIKey of methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is DDLULSFNTBUSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-11-6-8-12(9-7-11)20(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-ethylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 617150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).