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

C12H21NO5S — CID 63852603

IUPACmethyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCCC(C(C)=O)C1
InChIInChI=1S/C12H21NO5S/c1-10(14)11-5-3-7-13(9-11)19(16,17)8-4-6-12(15)18-2/h11H,3-9H2,1-2H3
InChIKeyGOIKRHGUVKXTIV-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.57
Rot. Bonds6

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

methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate (PubChem CID 63852603) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
PubChem CID63852603
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Namemethyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCCC(C(C)=O)C1
InChIInChI=1S/C12H21NO5S/c1-10(14)11-5-3-7-13(9-11)19(16,17)8-4-6-12(15)18-2/h11H,3-9H2,1-2H3
InChIKeyGOIKRHGUVKXTIV-UHFFFAOYSA-N
XLogP0.57
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate
CID 81308490
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
methyl 4-[3-(methanesulfonamido)piperidin-1-yl]sulfonylbutanoate
CID 61460744
methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460356
1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]ethanone
CID 83057913
methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 62371167
methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate
CID 115536328
methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate
CID 115634589
4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 43104083
methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
CID 61457490
methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
CID 79032932

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate?
The IUPAC name of methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate (CID 63852603) is methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CCCC(C(C)=O)C1.
What is the InChIKey of methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate?
The InChIKey is GOIKRHGUVKXTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-10(14)11-5-3-7-13(9-11)19(16,17)8-4-6-12(15)18-2/h11H,3-9H2,1-2H3.
What are the key properties of methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate?
methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate has a molecular weight of 291.37 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate is sourced from PubChem (CID 63852603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).