methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate

C13H17NO5S — CID 81259925

IUPACmethyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C13H17NO5S/c1-18-10-5-3-6-11(9-10)20(16,17)14-8-4-7-12(14)13(15)19-2/h3,5-6,9,12H,4,7-8H2,1-2H3
InChIKeyMYNMLXCRLXQVCJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.02
Rot. Bonds4

About methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 81259925) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID81259925
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C13H17NO5S/c1-18-10-5-3-6-11(9-10)20(16,17)14-8-4-7-12(14)13(15)19-2/h3,5-6,9,12H,4,7-8H2,1-2H3
InChIKeyMYNMLXCRLXQVCJ-UHFFFAOYSA-N
XLogP1.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2215363
methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
CID 86623479
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 60700632
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43431558
methyl 1-pyridin-3-ylsulfonylpiperidine-2-carboxylate
CID 49454499
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409906
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate (CID 81259925) is methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is MYNMLXCRLXQVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-18-10-5-3-6-11(9-10)20(16,17)14-8-4-7-12(14)13(15)19-2/h3,5-6,9,12H,4,7-8H2,1-2H3.
What are the key properties of methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 81259925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).