2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid

C17H23NO6S — CID 2761099

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C17H23NO6S/c1-17(2,3)24-16(21)18-10-8-12(9-11-18)25(22,23)14-7-5-4-6-13(14)15(19)20/h4-7,12H,8-11H2,1-3H3,(H,19,20)
InChIKeyOFHZVQJKTJTTOH-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.56
Rot. Bonds3

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid (PubChem CID 2761099) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid
PubChem CID2761099
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C17H23NO6S/c1-17(2,3)24-16(21)18-10-8-12(9-11-18)25(22,23)14-7-5-4-6-13(14)15(19)20/h4-7,12H,8-11H2,1-3H3,(H,19,20)
InChIKeyOFHZVQJKTJTTOH-UHFFFAOYSA-N
XLogP2.56
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid (CID 2761099) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid?
The InChIKey is OFHZVQJKTJTTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-17(2,3)24-16(21)18-10-8-12(9-11-18)25(22,23)14-7-5-4-6-13(14)15(19)20/h4-7,12H,8-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid has a molecular weight of 369.44 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylbenzoic acid is sourced from PubChem (CID 2761099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).