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

C14H25F3N2O2 — CID 83992642

IUPACtert-butyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
SMILESCC1CC(NCC(F)(F)F)CN(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25F3N2O2/c1-10-5-11(18-9-14(15,16)17)7-19(6-10)8-12(20)21-13(2,3)4/h10-11,18H,5-9H2,1-4H3
InChIKeyVJPUNQRHTAVVDD-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.19
Rot. Bonds4

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

tert-butyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate (PubChem CID 83992642) has the molecular formula C14H25F3N2O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is tert-butyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
PubChem CID83992642
Molecular FormulaC14H25F3N2O2
Molecular Weight310.36 g/mol
Exact Mass310.19
IUPAC Nametert-butyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
SMILESCC1CC(NCC(F)(F)F)CN(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25F3N2O2/c1-10-5-11(18-9-14(15,16)17)7-19(6-10)8-12(20)21-13(2,3)4/h10-11,18H,5-9H2,1-4H3
InChIKeyVJPUNQRHTAVVDD-UHFFFAOYSA-N
XLogP2.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.19
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-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate (CID 83992642) is tert-butyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate is CC1CC(NCC(F)(F)F)CN(CC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The InChIKey is VJPUNQRHTAVVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O2/c1-10-5-11(18-9-14(15,16)17)7-19(6-10)8-12(20)21-13(2,3)4/h10-11,18H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
tert-butyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate has a molecular weight of 310.36 g/mol, XLogP of 2.19, 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-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate is sourced from PubChem (CID 83992642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).