tert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate

C13H23F3N2O2 — CID 83992641

IUPACtert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCCC(NCC(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2/c1-12(2,3)20-11(19)8-18-6-4-5-10(7-18)17-9-13(14,15)16/h10,17H,4-9H2,1-3H3
InChIKeyKYKRVWOZOKZKMP-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.94
Rot. Bonds4

About tert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate

tert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate (PubChem CID 83992641) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is tert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
PubChem CID83992641
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Nametert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCCC(NCC(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2/c1-12(2,3)20-11(19)8-18-6-4-5-10(7-18)17-9-13(14,15)16/h10,17H,4-9H2,1-3H3
InChIKeyKYKRVWOZOKZKMP-UHFFFAOYSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate (CID 83992641) is tert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCCC(NCC(F)(F)F)C1.
What is the InChIKey of tert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The InChIKey is KYKRVWOZOKZKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-12(2,3)20-11(19)8-18-6-4-5-10(7-18)17-9-13(14,15)16/h10,17H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
tert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate has a molecular weight of 296.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate is sourced from PubChem (CID 83992641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).