1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid

C12H19F2NO7S — CID 122518949

IUPAC1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid
SMILESCC(C)(C)OC(=O)N1CCCC(OC(=O)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C12H19F2NO7S/c1-11(2,3)22-10(17)15-6-4-5-8(7-15)21-9(16)12(13,14)23(18,19)20/h8H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyZBIBYWALUDMXFN-UHFFFAOYSA-N
MW359.35 g/mol
LogP1.41
Rot. Bonds3

About 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid (PubChem CID 122518949) has the molecular formula C12H19F2NO7S and a molecular weight of 359.35 g/mol. Its IUPAC name is 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid
PubChem CID122518949
Molecular FormulaC12H19F2NO7S
Molecular Weight359.35 g/mol
Exact Mass359.09
IUPAC Name1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid
SMILESCC(C)(C)OC(=O)N1CCCC(OC(=O)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C12H19F2NO7S/c1-11(2,3)22-10(17)15-6-4-5-8(7-15)21-9(16)12(13,14)23(18,19)20/h8H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyZBIBYWALUDMXFN-UHFFFAOYSA-N
XLogP1.41
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid (CID 122518949) is 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid is CC(C)(C)OC(=O)N1CCCC(OC(=O)C(F)(F)S(=O)(=O)O)C1.
What is the InChIKey of 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid?
The InChIKey is ZBIBYWALUDMXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO7S/c1-11(2,3)22-10(17)15-6-4-5-8(7-15)21-9(16)12(13,14)23(18,19)20/h8H,4-7H2,1-3H3,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid?
1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid has a molecular weight of 359.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 122518949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).