methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate

C11H21NO4S — CID 59786127

IUPACmethyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate
SMILESCOC(=O)CCCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H21NO4S/c1-16-11(13)5-3-4-10-6-8-12(9-7-10)17(2,14)15/h10H,3-9H2,1-2H3
InChIKeyZCJLLMDBFCOTJQ-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.00
Rot. Bonds5

About methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate

methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate (PubChem CID 59786127) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate
PubChem CID59786127
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namemethyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate
SMILESCOC(=O)CCCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H21NO4S/c1-16-11(13)5-3-4-10-6-8-12(9-7-10)17(2,14)15/h10H,3-9H2,1-2H3
InChIKeyZCJLLMDBFCOTJQ-UHFFFAOYSA-N
XLogP1.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[(3R)-1-methylsulfonylpiperidin-3-yl]acetate
CID 164638801
Methyl 2-[(3,5-dimethylpiperidin-1-yl)sulfonyl]cyclopentane-1-carboxylate
CID 86819368
Methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate
CID 23563403
2-(4-Methyl-1-methylsulfonylpiperidin-2-yl)acetic acid
CID 54074495
Ethyl 7-(methylsulfonyl)-7-azaspiro[3.5]nonane-2-carboxylate
CID 59333125
3-(1-Methanesulfonyl-piperidin-4-yl)-propionic acid
CID 62216971
2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]acetate
CID 11912386
3-[1-(2-Methoxy-2-oxoethyl)sulfonylpiperidin-4-yl]propanoic acid
CID 55049512
Methyl 2-(1-methylsulfonylpiperidin-2-yl)acetate
CID 61009294
Methyl 2-[1-(cyclohexylmethylsulfonyl)piperidin-2-yl]acetate
CID 61454276
3-(1-Methylsulfonylpiperidin-3-yl)propanoic acid
CID 61705363
3-[1-(2-Methoxy-2-oxoethyl)sulfonylpiperidin-3-yl]propanoic acid
CID 61706128

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate?
The IUPAC name of methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate (CID 59786127) is methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate.
What is the SMILES notation for methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate?
The canonical SMILES for methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate is COC(=O)CCCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate?
The InChIKey is ZCJLLMDBFCOTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-16-11(13)5-3-4-10-6-8-12(9-7-10)17(2,14)15/h10H,3-9H2,1-2H3.
What are the key properties of methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate?
methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate has a molecular weight of 263.36 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methylsulfonylpiperidin-4-yl)butanoate is sourced from PubChem (CID 59786127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).