methyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate

C13H23F3N2O2 — CID 83992631

IUPACmethyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
SMILESCOC(=O)CN1CC(NCC(F)(F)F)CC(C(C)C)C1
InChIInChI=1S/C13H23F3N2O2/c1-9(2)10-4-11(17-8-13(14,15)16)6-18(5-10)7-12(19)20-3/h9-11,17H,4-8H2,1-3H3
InChIKeyHGEKPIAFIIYMKJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.66
Rot. Bonds5

About methyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate

methyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate (PubChem CID 83992631) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
PubChem CID83992631
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Namemethyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
SMILESCOC(=O)CN1CC(NCC(F)(F)F)CC(C(C)C)C1
InChIInChI=1S/C13H23F3N2O2/c1-9(2)10-4-11(17-8-13(14,15)16)6-18(5-10)7-12(19)20-3/h9-11,17H,4-8H2,1-3H3
InChIKeyHGEKPIAFIIYMKJ-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 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate (CID 83992631) is methyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate is COC(=O)CN1CC(NCC(F)(F)F)CC(C(C)C)C1.
What is the InChIKey of methyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The InChIKey is HGEKPIAFIIYMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-9(2)10-4-11(17-8-13(14,15)16)6-18(5-10)7-12(19)20-3/h9-11,17H,4-8H2,1-3H3.
What are the key properties of methyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
methyl 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate 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 2-[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate is sourced from PubChem (CID 83992631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).