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

C11H19NO6S — CID 28774281

IUPAC4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
SMILESCOC(=O)C1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C11H19NO6S/c1-18-11(15)9-4-6-12(7-5-9)19(16,17)8-2-3-10(13)14/h9H,2-8H2,1H3,(H,13,14)
InChIKeyWBFLEDJAXKSHSY-UHFFFAOYSA-N
MW293.34 g/mol
LogP0.07
Rot. Bonds6

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

4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid (PubChem CID 28774281) has the molecular formula C11H19NO6S and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid.

Molecular Properties

Compound Name4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
PubChem CID28774281
Molecular FormulaC11H19NO6S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
SMILESCOC(=O)C1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C11H19NO6S/c1-18-11(15)9-4-6-12(7-5-9)19(16,17)8-2-3-10(13)14/h9H,2-8H2,1H3,(H,13,14)
InChIKeyWBFLEDJAXKSHSY-UHFFFAOYSA-N
XLogP0.07
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 ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Ethanesulfonyl)piperidine-4-carboxylic acid
CID 4962812
1-Methanesulfonylpiperidine-4-carboxylic acid
CID 774012
Methyl 1-(methylsulfonyl)-4-piperidinecarboxylate
CID 2763709
1-(Cyclopropylsulfonyl)piperidine-4-carboxylic acid
CID 25000516
Ethyl 1-(methylsulfonyl)piperidine-4-carboxylate
CID 669104
1-(Propane-1-sulfonyl)piperidine-4-carboxylic acid
CID 4047204
1-(Butane-1-sulfonyl)piperidine-4-carboxylic acid
CID 16228565
Methyl 1-(2-sulfamoylethyl)piperidine-4-carboxylate
CID 56828082
1-(2-Sulfamoylethyl)piperidine-4-carboxylic acid hydrochloride
CID 75422240
1-[(3,5-Dimethylcyclohexyl)sulfonyl]piperidine-4-carboxylic acid
CID 3411977
2,2-Dimethylpropyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 72023293
4-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 65533660

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid?
The IUPAC name of 4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid (CID 28774281) is 4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid.
What is the SMILES notation for 4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid?
The canonical SMILES for 4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid is COC(=O)C1CCN(S(=O)(=O)CCCC(=O)O)CC1.
What is the InChIKey of 4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid?
The InChIKey is WBFLEDJAXKSHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S/c1-18-11(15)9-4-6-12(7-5-9)19(16,17)8-2-3-10(13)14/h9H,2-8H2,1H3,(H,13,14).
What are the key properties of 4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid?
4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid has a molecular weight of 293.34 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid is sourced from PubChem (CID 28774281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).