methyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate

C11H17F2NO3 — CID 116991268

IUPACmethyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(CN2CCC(F)(F)CC2)COC1
InChIInChI=1S/C11H17F2NO3/c1-16-9(15)10(7-17-8-10)6-14-4-2-11(12,13)3-5-14/h2-8H2,1H3
InChIKeySRJFKYLUQRWDJW-UHFFFAOYSA-N
MW249.26 g/mol
LogP0.91
Rot. Bonds3

About methyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate

methyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate (PubChem CID 116991268) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is methyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate
PubChem CID116991268
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Namemethyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(CN2CCC(F)(F)CC2)COC1
InChIInChI=1S/C11H17F2NO3/c1-16-9(15)10(7-17-8-10)6-14-4-2-11(12,13)3-5-14/h2-8H2,1H3
InChIKeySRJFKYLUQRWDJW-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate (CID 116991268) is methyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate is COC(=O)C1(CN2CCC(F)(F)CC2)COC1.
What is the InChIKey of methyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate?
The InChIKey is SRJFKYLUQRWDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-16-9(15)10(7-17-8-10)6-14-4-2-11(12,13)3-5-14/h2-8H2,1H3.
What are the key properties of methyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate?
methyl 3-[(4,4-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-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate is sourced from PubChem (CID 116991268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).