3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid

C10H15F2NO3 — CID 116991386

IUPAC3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CN2CCCC(F)(F)C2)COC1
InChIInChI=1S/C10H15F2NO3/c11-10(12)2-1-3-13(5-10)4-9(8(14)15)6-16-7-9/h1-7H2,(H,14,15)
InChIKeyOWNYVVSOZZTWNT-UHFFFAOYSA-N
MW235.23 g/mol
LogP0.82
Rot. Bonds3

About 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid

3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid (PubChem CID 116991386) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid
PubChem CID116991386
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Name3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CN2CCCC(F)(F)C2)COC1
InChIInChI=1S/C10H15F2NO3/c11-10(12)2-1-3-13(5-10)4-9(8(14)15)6-16-7-9/h1-7H2,(H,14,15)
InChIKeyOWNYVVSOZZTWNT-UHFFFAOYSA-N
XLogP0.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid (CID 116991386) is 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid is O=C(O)C1(CN2CCCC(F)(F)C2)COC1.
What is the InChIKey of 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid?
The InChIKey is OWNYVVSOZZTWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO3/c11-10(12)2-1-3-13(5-10)4-9(8(14)15)6-16-7-9/h1-7H2,(H,14,15).
What are the key properties of 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid?
3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid has a molecular weight of 235.23 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116991386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).