2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate

C15H22F3NO4 — CID 169113889

IUPAC2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](C2CCCCO2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C15H22F3NO4/c1-10-5-6-11(12-4-2-3-7-22-12)19(8-10)13(20)14(21)23-9-15(16,17)18/h10-12H,2-9H2,1H3/t10-,11+,12?/m0/s1
InChIKeyBYYBBPOBHDOROJ-WIKAKEFZSA-N
MW337.34 g/mol
LogP2.29
Rot. Bonds2

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

2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate (PubChem CID 169113889) has the molecular formula C15H22F3NO4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate
PubChem CID169113889
Molecular FormulaC15H22F3NO4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](C2CCCCO2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C15H22F3NO4/c1-10-5-6-11(12-4-2-3-7-22-12)19(8-10)13(20)14(21)23-9-15(16,17)18/h10-12H,2-9H2,1H3/t10-,11+,12?/m0/s1
InChIKeyBYYBBPOBHDOROJ-WIKAKEFZSA-N
XLogP2.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate (CID 169113889) is 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate is C[C@H]1CC[C@H](C2CCCCO2)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate?
The InChIKey is BYYBBPOBHDOROJ-WIKAKEFZSA-N. The full InChI is InChI=1S/C15H22F3NO4/c1-10-5-6-11(12-4-2-3-7-22-12)19(8-10)13(20)14(21)23-9-15(16,17)18/h10-12H,2-9H2,1H3/t10-,11+,12?/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 337.34 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169113889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).