4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid

C11H19NO6S — CID 54876199

IUPAC4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
SMILESCOC(=O)C1CCCCN1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C11H19NO6S/c1-18-11(15)9-5-2-3-7-12(9)19(16,17)8-4-6-10(13)14/h9H,2-8H2,1H3,(H,13,14)
InChIKeyMQFCPSSSKAQACY-UHFFFAOYSA-N
MW293.34 g/mol
LogP0.21
Rot. Bonds6

About 4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid

4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid (PubChem CID 54876199) has the molecular formula C11H19NO6S and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid.

Molecular Properties

Compound Name4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
PubChem CID54876199
Molecular FormulaC11H19NO6S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
SMILESCOC(=O)C1CCCCN1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C11H19NO6S/c1-18-11(15)9-5-2-3-7-12(9)19(16,17)8-4-6-10(13)14/h9H,2-8H2,1H3,(H,13,14)
InChIKeyMQFCPSSSKAQACY-UHFFFAOYSA-N
XLogP0.21
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3-methoxypropylsulfonyl)piperidine-2-carboxylate
CID 78954390
methyl (2R)-1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79830884
methyl 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79005471
methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate
CID 83058935
4-(2-methylpiperidin-1-yl)sulfonylbutanoic acid
CID 43209512
methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate
CID 79830883
3-(2-ethoxycarbonylpiperidin-1-yl)sulfonylpropanoic acid
CID 43648308
1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid
CID 122070228
(2R)-1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-2-carboxylic acid
CID 79034671
methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 43624427
methyl 1-cyclopropylsulfonylpiperidine-2-carboxylate
CID 79033025
methyl 1-(2-ethoxy-2-oxoethyl)sulfonylpiperidine-2-carboxylate
CID 78953815

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid?
The IUPAC name of 4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid (CID 54876199) is 4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid.
What is the SMILES notation for 4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid?
The canonical SMILES for 4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid is COC(=O)C1CCCCN1S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid?
The InChIKey is MQFCPSSSKAQACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S/c1-18-11(15)9-5-2-3-7-12(9)19(16,17)8-4-6-10(13)14/h9H,2-8H2,1H3,(H,13,14).
What are the key properties of 4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid?
4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid has a molecular weight of 293.34 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid is sourced from PubChem (CID 54876199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).