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

C11H17F2NO3 — CID 116991387

IUPACmethyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(CN2CCCC(F)(F)C2)COC1
InChIInChI=1S/C11H17F2NO3/c1-16-9(15)10(7-17-8-10)5-14-4-2-3-11(12,13)6-14/h2-8H2,1H3
InChIKeyORRAVXKDJSTUNH-UHFFFAOYSA-N
MW249.26 g/mol
LogP0.91
Rot. Bonds3

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

methyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate (PubChem CID 116991387) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is methyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate
PubChem CID116991387
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Namemethyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(CN2CCCC(F)(F)C2)COC1
InChIInChI=1S/C11H17F2NO3/c1-16-9(15)10(7-17-8-10)5-14-4-2-3-11(12,13)6-14/h2-8H2,1H3
InChIKeyORRAVXKDJSTUNH-UHFFFAOYSA-N
XLogP0.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate 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 methyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate (CID 116991387) is methyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate is COC(=O)C1(CN2CCCC(F)(F)C2)COC1.
What is the InChIKey of methyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate?
The InChIKey is ORRAVXKDJSTUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-16-9(15)10(7-17-8-10)5-14-4-2-3-11(12,13)6-14/h2-8H2,1H3.
What are the key properties of methyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate?
methyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate has a molecular weight of 249.26 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,3-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate is sourced from PubChem (CID 116991387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).