2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate

C15H22F3NO4 — CID 169113678

IUPAC2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](C2CCOCC2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C15H22F3NO4/c1-10-2-3-12(11-4-6-22-7-5-11)19(8-10)13(20)14(21)23-9-15(16,17)18/h10-12H,2-9H2,1H3/t10-,12+/m0/s1
InChIKeyXCGVEAWEIPYLQW-CMPLNLGQSA-N
MW337.34 g/mol
LogP2.15
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate (PubChem CID 169113678) 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-4-yl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate
PubChem CID169113678
Molecular FormulaC15H22F3NO4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](C2CCOCC2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C15H22F3NO4/c1-10-2-3-12(11-4-6-22-7-5-11)19(8-10)13(20)14(21)23-9-15(16,17)18/h10-12H,2-9H2,1H3/t10-,12+/m0/s1
InChIKeyXCGVEAWEIPYLQW-CMPLNLGQSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-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

Related Compounds

2,2,2-Trifluoroethyl 2-(2-cyclopentylpiperidin-1-yl)-2-oxoacetate
CID 164750850
2,2,2-Trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate
CID 164753456
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-3-yl)piperidin-1-yl]-2-oxoacetate
CID 169113047
2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate
CID 169113118
2,2,2-Trifluoroethyl 2-(2-cyclobutyl-5-methylpiperidin-1-yl)-2-oxoacetate
CID 169113157
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-2-yl)piperidin-1-yl]-2-oxoacetate
CID 169113889
2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114005
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate
CID 169114141
2,2,2-Trifluoroethyl 2-(5-methyl-2-propan-2-ylpiperidin-1-yl)-2-oxoacetate
CID 169114167
2,2,2-Trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate
CID 169114468
2,2,2-trifluoroethyl 2-[(2S,5S)-2-ethyl-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114747
2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114902

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate (CID 169113678) is 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate is C[C@H]1CC[C@H](C2CCOCC2)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-4-yl)piperidin-1-yl]-2-oxoacetate?
The InChIKey is XCGVEAWEIPYLQW-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H22F3NO4/c1-10-2-3-12(11-4-6-22-7-5-11)19(8-10)13(20)14(21)23-9-15(16,17)18/h10-12H,2-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 337.34 g/mol, XLogP of 2.15, 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-4-yl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169113678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).