methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate

C10H19NO4S — CID 61460356

IUPACmethyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCC(C)C1
InChIInChI=1S/C10H19NO4S/c1-9-5-6-11(8-9)16(13,14)7-3-4-10(12)15-2/h9H,3-8H2,1-2H3
InChIKeyKGTASILEUVWLBG-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.61
Rot. Bonds5

About methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate

methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate (PubChem CID 61460356) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
PubChem CID61460356
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCC(C)C1
InChIInChI=1S/C10H19NO4S/c1-9-5-6-11(8-9)16(13,14)7-3-4-10(12)15-2/h9H,3-8H2,1-2H3
InChIKeyKGTASILEUVWLBG-UHFFFAOYSA-N
XLogP0.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 62371167
methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
CID 63852603
methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate
CID 115634589
methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate
CID 80552640
methyl 4-(4-ethoxypiperidin-1-yl)sulfonylbutanoate
CID 61460355
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate
CID 115307199
methyl 4-[3-(methanesulfonamido)piperidin-1-yl]sulfonylbutanoate
CID 61460744
methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
CID 61457490
methyl 4-[4-(propanoylamino)piperidin-1-yl]sulfonylbutanoate
CID 61460432
ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate
CID 81308490

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate?
The IUPAC name of methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate (CID 61460356) is methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CCC(C)C1.
What is the InChIKey of methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate?
The InChIKey is KGTASILEUVWLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-9-5-6-11(8-9)16(13,14)7-3-4-10(12)15-2/h9H,3-8H2,1-2H3.
What are the key properties of methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate?
methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate has a molecular weight of 249.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate is sourced from PubChem (CID 61460356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).