tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate

C12H20F3NO2 — CID 148749718

IUPACtert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CNC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2/c1-11(2,3)18-10(17)5-8-4-9(7-16-6-8)12(13,14)15/h8-9,16H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyOELMZDMEJMBNLX-RKDXNWHRSA-N
MW267.29 g/mol
LogP2.51
Rot. Bonds2

About tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate

tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate (PubChem CID 148749718) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate
PubChem CID148749718
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Nametert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CNC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2/c1-11(2,3)18-10(17)5-8-4-9(7-16-6-8)12(13,14)15/h8-9,16H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyOELMZDMEJMBNLX-RKDXNWHRSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate (CID 148749718) is tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1CNC[C@H](C(F)(F)F)C1.
What is the InChIKey of tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate?
The InChIKey is OELMZDMEJMBNLX-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-11(2,3)18-10(17)5-8-4-9(7-16-6-8)12(13,14)15/h8-9,16H,4-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate?
tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate has a molecular weight of 267.29 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate is sourced from PubChem (CID 148749718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).