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

C10H17F2NO2 — CID 84787838

IUPACmethyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate
SMILESCCC1(C(=O)OC)CCN(C)CC1(F)F
InChIInChI=1S/C10H17F2NO2/c1-4-9(8(14)15-3)5-6-13(2)7-10(9,11)12/h4-7H2,1-3H3
InChIKeyADBWZEAALUYKTC-UHFFFAOYSA-N
MW221.25 g/mol
LogP1.53
Rot. Bonds2

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

methyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate (PubChem CID 84787838) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is methyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate
PubChem CID84787838
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Namemethyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate
SMILESCCC1(C(=O)OC)CCN(C)CC1(F)F
InChIInChI=1S/C10H17F2NO2/c1-4-9(8(14)15-3)5-6-13(2)7-10(9,11)12/h4-7H2,1-3H3
InChIKeyADBWZEAALUYKTC-UHFFFAOYSA-N
XLogP1.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate (CID 84787838) is methyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate is CCC1(C(=O)OC)CCN(C)CC1(F)F.
What is the InChIKey of methyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate?
The InChIKey is ADBWZEAALUYKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-4-9(8(14)15-3)5-6-13(2)7-10(9,11)12/h4-7H2,1-3H3.
What are the key properties of methyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate?
methyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate has a molecular weight of 221.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3,3-difluoro-1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 84787838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).