2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate

C13H20F3NO3 — CID 169113118

IUPAC2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)CN1C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-8(2)10-5-4-9(3)6-17(10)11(18)12(19)20-7-13(14,15)16/h8-10H,4-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyPJSMFGOKJCTHJK-ZJUUUORDSA-N
MW295.30 g/mol
LogP2.38
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate (PubChem CID 169113118) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate
PubChem CID169113118
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)CN1C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-8(2)10-5-4-9(3)6-17(10)11(18)12(19)20-7-13(14,15)16/h8-10H,4-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyPJSMFGOKJCTHJK-ZJUUUORDSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate (CID 169113118) is 2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate is CC(C)[C@@H]1CC[C@@H](C)CN1C(=O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is PJSMFGOKJCTHJK-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-8(2)10-5-4-9(3)6-17(10)11(18)12(19)20-7-13(14,15)16/h8-10H,4-7H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 295.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169113118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).