1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate

C17H20F3NO4 — CID 67034643

IUPAC1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CCC(C(F)(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H20F3NO4/c1-2-24-15(22)13-8-9-14(17(18,19)20)21(10-13)16(23)25-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3
InChIKeyQTOGJLFYEMKGEP-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.53
Rot. Bonds4

About 1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate (PubChem CID 67034643) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate
PubChem CID67034643
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CCC(C(F)(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H20F3NO4/c1-2-24-15(22)13-8-9-14(17(18,19)20)21(10-13)16(23)25-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3
InChIKeyQTOGJLFYEMKGEP-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate (CID 67034643) is 1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate is CCOC(=O)C1CCC(C(F)(F)F)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate?
The InChIKey is QTOGJLFYEMKGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-2-24-15(22)13-8-9-14(17(18,19)20)21(10-13)16(23)25-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3.
What are the key properties of 1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate has a molecular weight of 359.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl 6-(trifluoromethyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 67034643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).