methyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate

C13H23F3N2O2 — CID 83992159

IUPACmethyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
SMILESCOC(=O)C1CC(NCC(F)(F)F)CN(CC(C)C)C1
InChIInChI=1S/C13H23F3N2O2/c1-9(2)5-18-6-10(12(19)20-3)4-11(7-18)17-8-13(14,15)16/h9-11,17H,4-8H2,1-3H3
InChIKeyFJLHGYSGDVCLGY-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.66
Rot. Bonds5

About methyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate

methyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate (PubChem CID 83992159) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
PubChem CID83992159
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Namemethyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
SMILESCOC(=O)C1CC(NCC(F)(F)F)CN(CC(C)C)C1
InChIInChI=1S/C13H23F3N2O2/c1-9(2)5-18-6-10(12(19)20-3)4-11(7-18)17-8-13(14,15)16/h9-11,17H,4-8H2,1-3H3
InChIKeyFJLHGYSGDVCLGY-UHFFFAOYSA-N
XLogP1.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate (CID 83992159) is methyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate is COC(=O)C1CC(NCC(F)(F)F)CN(CC(C)C)C1.
What is the InChIKey of methyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The InChIKey is FJLHGYSGDVCLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-9(2)5-18-6-10(12(19)20-3)4-11(7-18)17-8-13(14,15)16/h9-11,17H,4-8H2,1-3H3.
What are the key properties of methyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
methyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate is sourced from PubChem (CID 83992159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).