tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate

C18H22F3NO4 — CID 113461814

IUPACtert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-16(24)22-8-9-25-11-14(22)10-15(23)12-4-6-13(7-5-12)18(19,20)21/h4-7,14H,8-11H2,1-3H3
InChIKeyKESLJXJZQGZKHT-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate

tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate (PubChem CID 113461814) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate
PubChem CID113461814
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Nametert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-16(24)22-8-9-25-11-14(22)10-15(23)12-4-6-13(7-5-12)18(19,20)21/h4-7,14H,8-11H2,1-3H3
InChIKeyKESLJXJZQGZKHT-UHFFFAOYSA-N
XLogP3.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate 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-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2380919
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 3547079
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 3608531
Ethyl 1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
CID 9860756
Tert-butyl 4-(4-(trifluoromethyl)benzoyl)piperidine-1-carboxylate
CID 68971441
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate
CID 162417627
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 162417628
methyl (2S)-2-[(2-oxo-2-phenylacetyl)-(trifluoromethyl)amino]-3-phenylpropanoate
CID 176438394
Tert-butyl 4-[1,1-difluoro-2-(4-methylphenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 177850126
tert-butyl(2R)-2-benzoylmorpholine-4-carboxylate
CID 68598384
Tert-butyl 2-(4-fluorobenzoyl)morpholine-4-carboxylate
CID 17979164
2-Methyl-3-morpholin-4-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 25234626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate (CID 113461814) is tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1CC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate?
The InChIKey is KESLJXJZQGZKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-17(2,3)26-16(24)22-8-9-25-11-14(22)10-15(23)12-4-6-13(7-5-12)18(19,20)21/h4-7,14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate?
tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate is sourced from PubChem (CID 113461814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).