methyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate

C12H18F3NO4 — CID 165145367

IUPACmethyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate
SMILESCCOC(=O)CN1CCC(C(=O)OC)(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO4/c1-3-20-9(17)8-16-6-4-11(5-7-16,10(18)19-2)12(13,14)15/h3-8H2,1-2H3
InChIKeyWAJGCDBVZNDQOU-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.37
Rot. Bonds4

About methyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate

methyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate (PubChem CID 165145367) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate
PubChem CID165145367
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Namemethyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate
SMILESCCOC(=O)CN1CCC(C(=O)OC)(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO4/c1-3-20-9(17)8-16-6-4-11(5-7-16,10(18)19-2)12(13,14)15/h3-8H2,1-2H3
InChIKeyWAJGCDBVZNDQOU-UHFFFAOYSA-N
XLogP1.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate (CID 165145367) is methyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate is CCOC(=O)CN1CCC(C(=O)OC)(C(F)(F)F)CC1.
What is the InChIKey of methyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate?
The InChIKey is WAJGCDBVZNDQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-3-20-9(17)8-16-6-4-11(5-7-16,10(18)19-2)12(13,14)15/h3-8H2,1-2H3.
What are the key properties of methyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate?
methyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate has a molecular weight of 297.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-ethoxy-2-oxoethyl)-4-(trifluoromethyl)piperidine-4-carboxylate is sourced from PubChem (CID 165145367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).