tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate

C19H23F3N2O3 — CID 118525275

IUPACtert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H23F3N2O3/c1-18(2,3)27-17(25)12-26-15-6-8-24(9-7-15)14-5-4-13(11-23)16(10-14)19(20,21)22/h4-5,10,15H,6-9,12H2,1-3H3
InChIKeyLEQGTKWRJYJBIA-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate

tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate (PubChem CID 118525275) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate
PubChem CID118525275
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Nametert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H23F3N2O3/c1-18(2,3)27-17(25)12-26-15-6-8-24(9-7-15)14-5-4-13(11-23)16(10-14)19(20,21)22/h4-5,10,15H,6-9,12H2,1-3H3
InChIKeyLEQGTKWRJYJBIA-UHFFFAOYSA-N
XLogP3.90
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate (CID 118525275) is tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate is CC(C)(C)OC(=O)COC1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate?
The InChIKey is LEQGTKWRJYJBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-18(2,3)27-17(25)12-26-15-6-8-24(9-7-15)14-5-4-13(11-23)16(10-14)19(20,21)22/h4-5,10,15H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate?
tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate has a molecular weight of 384.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 118525275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).