methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate

C13H17NO4S — CID 47320003

IUPACmethyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2cccc(C)c2)C1
InChIInChI=1S/C13H17NO4S/c1-10-4-3-5-12(8-10)19(16,17)14-7-6-11(9-14)13(15)18-2/h3-5,8,11H,6-7,9H2,1-2H3
InChIKeyKZVKOESIWBLKND-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.18
Rot. Bonds3

About methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate

methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 47320003) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID47320003
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2cccc(C)c2)C1
InChIInChI=1S/C13H17NO4S/c1-10-4-3-5-12(8-10)19(16,17)14-7-6-11(9-14)13(15)18-2/h3-5,8,11H,6-7,9H2,1-2H3
InChIKeyKZVKOESIWBLKND-UHFFFAOYSA-N
XLogP1.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 106833100
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
lithium;fluoro 1-(3-methylphenyl)sulfonylazetidine-3-carboxylate;hydride
CID 175429847
N-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 110350939
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate (CID 47320003) is methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2cccc(C)c2)C1.
What is the InChIKey of methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is KZVKOESIWBLKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10-4-3-5-12(8-10)19(16,17)14-7-6-11(9-14)13(15)18-2/h3-5,8,11H,6-7,9H2,1-2H3.
What are the key properties of methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate?
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 47320003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).