methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate

C13H17NO4S — CID 113229712

IUPACmethyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C)C1
InChIInChI=1S/C13H17NO4S/c1-10-7-8-14(9-10)19(16,17)12-6-4-3-5-11(12)13(15)18-2/h3-6,10H,7-9H2,1-2H3
InChIKeyIVPJRVZJZIFMRD-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.50
Rot. Bonds3

About methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate

methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate (PubChem CID 113229712) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
PubChem CID113229712
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C)C1
InChIInChI=1S/C13H17NO4S/c1-10-7-8-14(9-10)19(16,17)12-6-4-3-5-11(12)13(15)18-2/h3-6,10H,7-9H2,1-2H3
InChIKeyIVPJRVZJZIFMRD-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 47091704
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
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methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate
CID 103698292
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 30279484
methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
CID 56538333
methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 47103900

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate (CID 113229712) is methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C)C1.
What is the InChIKey of methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate?
The InChIKey is IVPJRVZJZIFMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10-7-8-14(9-10)19(16,17)12-6-4-3-5-11(12)13(15)18-2/h3-6,10H,7-9H2,1-2H3.
What are the key properties of methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate?
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate has a molecular weight of 283.35 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 113229712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).