1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate

C16H18F3NO4 — CID 67034530

IUPAC1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(F)(F)F)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H18F3NO4/c1-23-14(21)12-7-13(16(17,18)19)9-20(8-12)15(22)24-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3
InChIKeyFKSLNFMQFDCWBE-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.00
Rot. Bonds3

About 1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate (PubChem CID 67034530) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
PubChem CID67034530
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(F)(F)F)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H18F3NO4/c1-23-14(21)12-7-13(16(17,18)19)9-20(8-12)15(22)24-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3
InChIKeyFKSLNFMQFDCWBE-UHFFFAOYSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.00
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-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate (CID 67034530) is 1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate is COC(=O)C1CC(C(F)(F)F)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate?
The InChIKey is FKSLNFMQFDCWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-23-14(21)12-7-13(16(17,18)19)9-20(8-12)15(22)24-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3.
What are the key properties of 1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate has a molecular weight of 345.32 g/mol, XLogP of 3.00, 3 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-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 67034530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).