2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate

C12H18F3NO3 — CID 169114747

IUPAC2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCC[C@H]1CC[C@H](C)CN1C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-3-9-5-4-8(2)6-16(9)10(17)11(18)19-7-12(13,14)15/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyWATMSPGKJIASFY-IUCAKERBSA-N
MW281.27 g/mol
LogP2.13
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate (PubChem CID 169114747) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate
PubChem CID169114747
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESCC[C@H]1CC[C@H](C)CN1C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-3-9-5-4-8(2)6-16(9)10(17)11(18)19-7-12(13,14)15/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyWATMSPGKJIASFY-IUCAKERBSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate (CID 169114747) is 2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate is CC[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,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is WATMSPGKJIASFY-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-3-9-5-4-8(2)6-16(9)10(17)11(18)19-7-12(13,14)15/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 281.27 g/mol, XLogP of 2.13, 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,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169114747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).