methyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate

C11H19F2NO2 — CID 116991353

IUPACmethyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1CCCC(F)(F)C1
InChIInChI=1S/C11H19F2NO2/c1-10(2,9(15)16-3)7-14-6-4-5-11(12,13)8-14/h4-8H2,1-3H3
InChIKeyZWWOKEKFXLEHJR-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.92
Rot. Bonds3

About methyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate

methyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate (PubChem CID 116991353) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is methyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate
PubChem CID116991353
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Namemethyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1CCCC(F)(F)C1
InChIInChI=1S/C11H19F2NO2/c1-10(2,9(15)16-3)7-14-6-4-5-11(12,13)8-14/h4-8H2,1-3H3
InChIKeyZWWOKEKFXLEHJR-UHFFFAOYSA-N
XLogP1.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate (CID 116991353) is methyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN1CCCC(F)(F)C1.
What is the InChIKey of methyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate?
The InChIKey is ZWWOKEKFXLEHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-10(2,9(15)16-3)7-14-6-4-5-11(12,13)8-14/h4-8H2,1-3H3.
What are the key properties of methyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate?
methyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate has a molecular weight of 235.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3-difluoropiperidin-1-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 116991353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).