3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid

C18H31NO7S — CID 21068679

IUPAC3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCC(=O)O)CC2)CCOCC1
InChIInChI=1S/C18H31NO7S/c1-17(2,3)26-16(22)18(8-12-25-13-9-18)27(23,24)19-10-6-14(7-11-19)4-5-15(20)21/h14H,4-13H2,1-3H3,(H,20,21)
InChIKeyZUXLWZCPYSPQAY-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.78
Rot. Bonds6

About 3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid

3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid (PubChem CID 21068679) has the molecular formula C18H31NO7S and a molecular weight of 405.51 g/mol. Its IUPAC name is 3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid
PubChem CID21068679
Molecular FormulaC18H31NO7S
Molecular Weight405.51 g/mol
Exact Mass405.18
IUPAC Name3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCC(=O)O)CC2)CCOCC1
InChIInChI=1S/C18H31NO7S/c1-17(2,3)26-16(22)18(8-12-25-13-9-18)27(23,24)19-10-6-14(7-11-19)4-5-15(20)21/h14H,4-13H2,1-3H3,(H,20,21)
InChIKeyZUXLWZCPYSPQAY-UHFFFAOYSA-N
XLogP1.78
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid (CID 21068679) is 3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCC(=O)O)CC2)CCOCC1.
What is the InChIKey of 3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid?
The InChIKey is ZUXLWZCPYSPQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO7S/c1-17(2,3)26-16(22)18(8-12-25-13-9-18)27(23,24)19-10-6-14(7-11-19)4-5-15(20)21/h14H,4-13H2,1-3H3,(H,20,21).
What are the key properties of 3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid?
3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid has a molecular weight of 405.51 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]oxan-4-yl]sulfonylpiperidin-4-yl]propanoic acid is sourced from PubChem (CID 21068679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).