methyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate

C12H23NO4S — CID 83227954

IUPACmethyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate
SMILESCCC1CCC(C)N1S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C12H23NO4S/c1-4-11-8-7-10(2)13(11)18(15,16)9-5-6-12(14)17-3/h10-11H,4-9H2,1-3H3
InChIKeyYAYAWAHCIKAYMG-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.53
Rot. Bonds6

About methyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate

methyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate (PubChem CID 83227954) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate
PubChem CID83227954
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namemethyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate
SMILESCCC1CCC(C)N1S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C12H23NO4S/c1-4-11-8-7-10(2)13(11)18(15,16)9-5-6-12(14)17-3/h10-11H,4-9H2,1-3H3
InChIKeyYAYAWAHCIKAYMG-UHFFFAOYSA-N
XLogP1.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate?
The IUPAC name of methyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate (CID 83227954) is methyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate is CCC1CCC(C)N1S(=O)(=O)CCCC(=O)OC.
What is the InChIKey of methyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate?
The InChIKey is YAYAWAHCIKAYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-4-11-8-7-10(2)13(11)18(15,16)9-5-6-12(14)17-3/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate?
methyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate has a molecular weight of 277.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonylbutanoate is sourced from PubChem (CID 83227954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).