tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate

C43H55F3N2O8 — CID 157475492

IUPACtert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCOC(c2ccc(O)cc2C(F)(F)F)C1.Cc1ccccc1C(=O)c1ccc(C2CN(CCC(=O)OC(C)(C)C)CCO2)cc1
InChIInChI=1S/C25H31NO4.C18H24F3NO4/c1-18-7-5-6-8-21(18)24(28)20-11-9-19(10-12-20)22-17-26(15-16-29-22)14-13-23(27)30-25(2,3)4;1-17(2,3)26-16(24)6-7-22-8-9-25-15(11-22)13-5-4-12(23)10-14(13)18(19,20)21/h5-12,22H,13-17H2,1-4H3;4-5,10,15,23H,6-9,11H2,1-3H3
InChIKeyBVNRELZVKYLHHV-UHFFFAOYSA-N
MW784.91 g/mol
LogP7.85
Rot. Bonds10

About tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate

tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate (PubChem CID 157475492) has the molecular formula C43H55F3N2O8 and a molecular weight of 784.91 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate
PubChem CID157475492
Molecular FormulaC43H55F3N2O8
Molecular Weight784.91 g/mol
Exact Mass784.39
IUPAC Nametert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCOC(c2ccc(O)cc2C(F)(F)F)C1.Cc1ccccc1C(=O)c1ccc(C2CN(CCC(=O)OC(C)(C)C)CCO2)cc1
InChIInChI=1S/C25H31NO4.C18H24F3NO4/c1-18-7-5-6-8-21(18)24(28)20-11-9-19(10-12-20)22-17-26(15-16-29-22)14-13-23(27)30-25(2,3)4;1-17(2,3)26-16(24)6-7-22-8-9-25-15(11-22)13-5-4-12(23)10-14(13)18(19,20)21/h5-12,22H,13-17H2,1-4H3;4-5,10,15,23H,6-9,11H2,1-3H3
InChIKeyBVNRELZVKYLHHV-UHFFFAOYSA-N
XLogP7.85
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.91
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate 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

3-[2-[4-[2-Oxo-2-(4-phenylphenyl)ethoxy]phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 68193668
Bis(5-morpholin-4-ylpentyl) 9-hydroxyphenanthrene-2,7-dicarboxylate
CID 21543592
[4-[1-Hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate
CID 53751293
[4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate
CID 57258963
[4-[(2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate
CID 67726397

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate (CID 157475492) is tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate is CC(C)(C)OC(=O)CCN1CCOC(c2ccc(O)cc2C(F)(F)F)C1.Cc1ccccc1C(=O)c1ccc(C2CN(CCC(=O)OC(C)(C)C)CCO2)cc1.
What is the InChIKey of tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate?
The InChIKey is BVNRELZVKYLHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4.C18H24F3NO4/c1-18-7-5-6-8-21(18)24(28)20-11-9-19(10-12-20)22-17-26(15-16-29-22)14-13-23(27)30-25(2,3)4;1-17(2,3)26-16(24)6-7-22-8-9-25-15(11-22)13-5-4-12(23)10-14(13)18(19,20)21/h5-12,22H,13-17H2,1-4H3;4-5,10,15,23H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate?
tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate has a molecular weight of 784.91 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate is sourced from PubChem (CID 157475492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).