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

C13H23F3N2O2 — CID 83992174

IUPACmethyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
SMILESCCCCN1CC(NCC(F)(F)F)CC(C(=O)OC)C1
InChIInChI=1S/C13H23F3N2O2/c1-3-4-5-18-7-10(12(19)20-2)6-11(8-18)17-9-13(14,15)16/h10-11,17H,3-9H2,1-2H3
InChIKeyMGNAQFFCFORGMZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.80
Rot. Bonds6

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

methyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate (PubChem CID 83992174) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
PubChem CID83992174
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Namemethyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
SMILESCCCCN1CC(NCC(F)(F)F)CC(C(=O)OC)C1
InChIInChI=1S/C13H23F3N2O2/c1-3-4-5-18-7-10(12(19)20-2)6-11(8-18)17-9-13(14,15)16/h10-11,17H,3-9H2,1-2H3
InChIKeyMGNAQFFCFORGMZ-UHFFFAOYSA-N
XLogP1.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The IUPAC name of methyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate (CID 83992174) is methyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate is CCCCN1CC(NCC(F)(F)F)CC(C(=O)OC)C1.
What is the InChIKey of methyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The InChIKey is MGNAQFFCFORGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-3-4-5-18-7-10(12(19)20-2)6-11(8-18)17-9-13(14,15)16/h10-11,17H,3-9H2,1-2H3.
What are the key properties of methyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
methyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate is sourced from PubChem (CID 83992174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).