methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate

C13H26N2O4S — CID 79314621

IUPACmethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate
SMILESCCN1CCCC1CN(C)S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C13H26N2O4S/c1-4-15-9-5-7-12(15)11-14(2)20(17,18)10-6-8-13(16)19-3/h12H,4-11H2,1-3H3
InChIKeyPOYLTCIARWZULJ-UHFFFAOYSA-N
MW306.43 g/mol
LogP0.69
Rot. Bonds8

About methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate

methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate (PubChem CID 79314621) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate
PubChem CID79314621
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate
SMILESCCN1CCCC1CN(C)S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C13H26N2O4S/c1-4-15-9-5-7-12(15)11-14(2)20(17,18)10-6-8-13(16)19-3/h12H,4-11H2,1-3H3
InChIKeyPOYLTCIARWZULJ-UHFFFAOYSA-N
XLogP0.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-3-(propylamino)propane-1-sulfonamide
CID 79318230
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-piperazin-1-ylethanesulfonamide
CID 79311349
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-1-piperidin-4-ylmethanesulfonamide
CID 79319252
methyl 4-(2-ethylpyrrolidin-1-yl)butanoate
CID 60973990
3-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]propane-1-sulfonamide
CID 79313720
methyl 4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]butanoate
CID 79313620
methyl 4-[cyclopentyl(ethyl)sulfamoyl]butanoate
CID 54951967
methyl 2-[(1-ethylpyrrolidin-2-yl)methylamino]acetate
CID 43180071
methyl 4-[(4-ethylcyclohexyl)-methylsulfamoyl]butanoate
CID 61460515
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl-methylamino]butanoic acid
CID 124511772
methyl 3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620923
methyl 4-(2-propylpiperidin-1-yl)sulfonylbutanoate
CID 83053832

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate (CID 79314621) is methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate is CCN1CCCC1CN(C)S(=O)(=O)CCCC(=O)OC.
What is the InChIKey of methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate?
The InChIKey is POYLTCIARWZULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-4-15-9-5-7-12(15)11-14(2)20(17,18)10-6-8-13(16)19-3/h12H,4-11H2,1-3H3.
What are the key properties of methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate?
methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate has a molecular weight of 306.43 g/mol, XLogP of 0.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-ethylpyrrolidin-2-yl)methyl-methylsulfamoyl]butanoate is sourced from PubChem (CID 79314621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).