2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

C18H29F2NO6S — CID 146558255

IUPAC2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)CC1CCN(C2CCCCCCC2)C(=O)C1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H29F2NO6S/c1-13(18(19,20)28(24,25)26)27-17(23)12-14-9-10-21(16(22)11-14)15-7-5-3-2-4-6-8-15/h13-15H,2-12H2,1H3,(H,24,25,26)
InChIKeyQRXIJQZJGAGTGZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.14
Rot. Bonds6

About 2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146558255) has the molecular formula C18H29F2NO6S and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID146558255
Molecular FormulaC18H29F2NO6S
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)CC1CCN(C2CCCCCCC2)C(=O)C1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H29F2NO6S/c1-13(18(19,20)28(24,25)26)27-17(23)12-14-9-10-21(16(22)11-14)15-7-5-3-2-4-6-8-15/h13-15H,2-12H2,1H3,(H,24,25,26)
InChIKeyQRXIJQZJGAGTGZ-UHFFFAOYSA-N
XLogP3.14
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146558255) is 2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)CC1CCN(C2CCCCCCC2)C(=O)C1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is QRXIJQZJGAGTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2NO6S/c1-13(18(19,20)28(24,25)26)27-17(23)12-14-9-10-21(16(22)11-14)15-7-5-3-2-4-6-8-15/h13-15H,2-12H2,1H3,(H,24,25,26).
What are the key properties of 2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 425.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146558255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).