2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate

C16H18F3NO3 — CID 164751114

IUPAC2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CCC[C@@H](c2ccccc2)N1C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H18F3NO3/c1-11-6-5-9-13(12-7-3-2-4-8-12)20(11)14(21)15(22)23-10-16(17,18)19/h2-4,7-8,11,13H,5-6,9-10H2,1H3/t11-,13-/m0/s1
InChIKeyXDUOTTPDELKUPQ-AAEUAGOBSA-N
MW329.32 g/mol
LogP3.23
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate (PubChem CID 164751114) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate
PubChem CID164751114
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CCC[C@@H](c2ccccc2)N1C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H18F3NO3/c1-11-6-5-9-13(12-7-3-2-4-8-12)20(11)14(21)15(22)23-10-16(17,18)19/h2-4,7-8,11,13H,5-6,9-10H2,1H3/t11-,13-/m0/s1
InChIKeyXDUOTTPDELKUPQ-AAEUAGOBSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.23
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,6S)-2-methyl-6-phenylpiperidin-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,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate (CID 164751114) is 2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate is C[C@H]1CCC[C@@H](c2ccccc2)N1C(=O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is XDUOTTPDELKUPQ-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-11-6-5-9-13(12-7-3-2-4-8-12)20(11)14(21)15(22)23-10-16(17,18)19/h2-4,7-8,11,13H,5-6,9-10H2,1H3/t11-,13-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2S,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 329.32 g/mol, XLogP of 3.23, 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,6S)-2-methyl-6-phenylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 164751114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).