methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate

C15H21NO4S — CID 102920588

IUPACmethyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate
SMILESCCC1CCC(C)N1S(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C15H21NO4S/c1-4-12-10-9-11(2)16(12)21(18,19)14-8-6-5-7-13(14)15(17)20-3/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyONRUXIZSMFYLBO-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.42
Rot. Bonds4

About methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate

methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate (PubChem CID 102920588) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate
PubChem CID102920588
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate
SMILESCCC1CCC(C)N1S(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C15H21NO4S/c1-4-12-10-9-11(2)16(12)21(18,19)14-8-6-5-7-13(14)15(17)20-3/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyONRUXIZSMFYLBO-UHFFFAOYSA-N
XLogP2.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate (CID 102920588) is methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate is CCC1CCC(C)N1S(=O)(=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate?
The InChIKey is ONRUXIZSMFYLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-12-10-9-11(2)16(12)21(18,19)14-8-6-5-7-13(14)15(17)20-3/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate?
methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate has a molecular weight of 311.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 102920588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).