tert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate

C14H26F2N2O2 — CID 83993336

IUPACtert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate
SMILESCC1CC(NCC(F)F)CN(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26F2N2O2/c1-10-5-11(17-6-12(15)16)8-18(7-10)9-13(19)20-14(2,3)4/h10-12,17H,5-9H2,1-4H3
InChIKeyCTGYUWGCTRJMOC-UHFFFAOYSA-N
MW292.37 g/mol
LogP1.89
Rot. Bonds5

About tert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate

tert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate (PubChem CID 83993336) has the molecular formula C14H26F2N2O2 and a molecular weight of 292.37 g/mol. Its IUPAC name is tert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate
PubChem CID83993336
Molecular FormulaC14H26F2N2O2
Molecular Weight292.37 g/mol
Exact Mass292.20
IUPAC Nametert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate
SMILESCC1CC(NCC(F)F)CN(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26F2N2O2/c1-10-5-11(17-6-12(15)16)8-18(7-10)9-13(19)20-14(2,3)4/h10-12,17H,5-9H2,1-4H3
InChIKeyCTGYUWGCTRJMOC-UHFFFAOYSA-N
XLogP1.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate (CID 83993336) is tert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate is CC1CC(NCC(F)F)CN(CC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate?
The InChIKey is CTGYUWGCTRJMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2N2O2/c1-10-5-11(17-6-12(15)16)8-18(7-10)9-13(19)20-14(2,3)4/h10-12,17H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate?
tert-butyl 2-[3-(2,2-difluoroethylamino)-5-methylpiperidin-1-yl]acetate has a molecular weight of 292.37 g/mol, XLogP of 1.89, 5 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-difluoroethylamino)-5-methylpiperidin-1-yl]acetate is sourced from PubChem (CID 83993336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).