methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate

C11H21NO4S — CID 82182142

IUPACmethyl 4-(piperidin-3-ylmethylsulfonyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)CC1CCCNC1
InChIInChI=1S/C11H21NO4S/c1-16-11(13)5-3-7-17(14,15)9-10-4-2-6-12-8-10/h10,12H,2-9H2,1H3
InChIKeyCBCCSIBTTGWYPR-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.35
Rot. Bonds6

About methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate

methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate (PubChem CID 82182142) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(piperidin-3-ylmethylsulfonyl)butanoate
PubChem CID82182142
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namemethyl 4-(piperidin-3-ylmethylsulfonyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)CC1CCCNC1
InChIInChI=1S/C11H21NO4S/c1-16-11(13)5-3-7-17(14,15)9-10-4-2-6-12-8-10/h10,12H,2-9H2,1H3
InChIKeyCBCCSIBTTGWYPR-UHFFFAOYSA-N
XLogP0.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-piperidin-3-ylethylsulfamoyl)butanoate
CID 63629231
3-(butylsulfonylmethyl)piperidine
CID 82182109
methyl 4-(pyrrolidin-3-ylmethylsulfamoyl)butanoate
CID 80563588
methyl 3-piperidin-3-ylpropanoate;hydrochloride
CID 47000746
methyl 2-piperidin-3-ylacetate;dihydrochloride
CID 141033576
methyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate
CID 62356884
methyl 3-[[(2S)-pyrrolidin-2-yl]methylsulfonyl]propanoate
CID 97301316
methyl 2-[piperidin-3-ylmethyl(propan-2-yl)sulfamoyl]acetate
CID 106630937
methyl 2-[[(3S)-piperidin-3-yl]methoxy]acetate
CID 169177589
4-methylsulfonyl-1-piperidin-3-ylbutan-2-one
CID 116564301
N-(cyclohexylmethyl)-1-piperidin-3-ylmethanesulfonamide
CID 54972626
methyl 4-(2-pyrrolidin-3-ylethoxy)butanoate
CID 106940991

Frequently Asked Questions

What is the IUPAC name of methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate?
The IUPAC name of methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate (CID 82182142) is methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate.
What is the SMILES notation for methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate?
The canonical SMILES for methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate is COC(=O)CCCS(=O)(=O)CC1CCCNC1.
What is the InChIKey of methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate?
The InChIKey is CBCCSIBTTGWYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-16-11(13)5-3-7-17(14,15)9-10-4-2-6-12-8-10/h10,12H,2-9H2,1H3.
What are the key properties of methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate?
methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate has a molecular weight of 263.36 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate is sourced from PubChem (CID 82182142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).