tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate

C13H22F3NO2 — CID 153232431

IUPACtert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@H]1NCCC[C@H]1C(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-12(2,3)19-11(18)7-6-10-9(13(14,15)16)5-4-8-17-10/h9-10,17H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyWPVGHOQTRRJBKN-NXEZZACHSA-N
MW281.32 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate

tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate (PubChem CID 153232431) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate
PubChem CID153232431
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Nametert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@H]1NCCC[C@H]1C(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-12(2,3)19-11(18)7-6-10-9(13(14,15)16)5-4-8-17-10/h9-10,17H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyWPVGHOQTRRJBKN-NXEZZACHSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate (CID 153232431) is tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate is CC(C)(C)OC(=O)CC[C@H]1NCCC[C@H]1C(F)(F)F.
What is the InChIKey of tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate?
The InChIKey is WPVGHOQTRRJBKN-NXEZZACHSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-12(2,3)19-11(18)7-6-10-9(13(14,15)16)5-4-8-17-10/h9-10,17H,4-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate?
tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate has a molecular weight of 281.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R,3R)-3-(trifluoromethyl)piperidin-2-yl]propanoate is sourced from PubChem (CID 153232431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).