dimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate

C11H17F3N2O4 — CID 83992236

IUPACdimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CC(NCC(F)(F)F)CN(C(=O)OC)C1
InChIInChI=1S/C11H17F3N2O4/c1-19-9(17)7-3-8(15-6-11(12,13)14)5-16(4-7)10(18)20-2/h7-8,15H,3-6H2,1-2H3
InChIKeyVOMSHASNSQLTLC-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.77
Rot. Bonds3

About dimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate

dimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate (PubChem CID 83992236) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is dimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate
PubChem CID83992236
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Namedimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CC(NCC(F)(F)F)CN(C(=O)OC)C1
InChIInChI=1S/C11H17F3N2O4/c1-19-9(17)7-3-8(15-6-11(12,13)14)5-16(4-7)10(18)20-2/h7-8,15H,3-6H2,1-2H3
InChIKeyVOMSHASNSQLTLC-UHFFFAOYSA-N
XLogP0.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate (CID 83992236) is dimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate is COC(=O)C1CC(NCC(F)(F)F)CN(C(=O)OC)C1.
What is the InChIKey of dimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate?
The InChIKey is VOMSHASNSQLTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-19-9(17)7-3-8(15-6-11(12,13)14)5-16(4-7)10(18)20-2/h7-8,15H,3-6H2,1-2H3.
What are the key properties of dimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate?
dimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate has a molecular weight of 298.26 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2,2,2-trifluoroethylamino)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 83992236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).