methyl 3,3-difluoro-1-methylpiperidine-4-carboxylate

C8H13F2NO2 — CID 83854513

IUPACmethyl 3,3-difluoro-1-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C)CC1(F)F
InChIInChI=1S/C8H13F2NO2/c1-11-4-3-6(7(12)13-2)8(9,10)5-11/h6H,3-5H2,1-2H3
InChIKeyHSJDSKOBOZBLCU-UHFFFAOYSA-N
MW193.19 g/mol
LogP0.75
Rot. Bonds1

About methyl 3,3-difluoro-1-methylpiperidine-4-carboxylate

methyl 3,3-difluoro-1-methylpiperidine-4-carboxylate (PubChem CID 83854513) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is methyl 3,3-difluoro-1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-1-methylpiperidine-4-carboxylate
PubChem CID83854513
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Namemethyl 3,3-difluoro-1-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C)CC1(F)F
InChIInChI=1S/C8H13F2NO2/c1-11-4-3-6(7(12)13-2)8(9,10)5-11/h6H,3-5H2,1-2H3
InChIKeyHSJDSKOBOZBLCU-UHFFFAOYSA-N
XLogP0.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-1-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 3,3-difluoro-1-methylpiperidine-4-carboxylate (CID 83854513) is methyl 3,3-difluoro-1-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-1-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-1-methylpiperidine-4-carboxylate is COC(=O)C1CCN(C)CC1(F)F.
What is the InChIKey of methyl 3,3-difluoro-1-methylpiperidine-4-carboxylate?
The InChIKey is HSJDSKOBOZBLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-11-4-3-6(7(12)13-2)8(9,10)5-11/h6H,3-5H2,1-2H3.
What are the key properties of methyl 3,3-difluoro-1-methylpiperidine-4-carboxylate?
methyl 3,3-difluoro-1-methylpiperidine-4-carboxylate has a molecular weight of 193.19 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 83854513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).