methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate

C19H22F3NO8 — CID 77243541

IUPACmethyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1N1CCOC(C(O)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H22F3NO8/c1-18(2,3)31-17(27)13(24)14-15(25)23(7-8-29-14)12-6-5-10(30-19(20,21)22)9-11(12)16(26)28-4/h5-6,9,13-14,24H,7-8H2,1-4H3
InChIKeyJOLPTQONSOEHMZ-UHFFFAOYSA-N
MW449.38 g/mol
LogP1.81
Rot. Bonds5

About methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate

methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate (PubChem CID 77243541) has the molecular formula C19H22F3NO8 and a molecular weight of 449.38 g/mol. Its IUPAC name is methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
PubChem CID77243541
Molecular FormulaC19H22F3NO8
Molecular Weight449.38 g/mol
Exact Mass449.13
IUPAC Namemethyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1N1CCOC(C(O)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H22F3NO8/c1-18(2,3)31-17(27)13(24)14-15(25)23(7-8-29-14)12-6-5-10(30-19(20,21)22)9-11(12)16(26)28-4/h5-6,9,13-14,24H,7-8H2,1-4H3
InChIKeyJOLPTQONSOEHMZ-UHFFFAOYSA-N
XLogP1.81
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate with MolForge

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Related Compounds

methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
CID 77243342
methyl 2-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
CID 75598417
methyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
CID 67223177
methyl 2-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate;hydrochloride
CID 67221487
tert-butyl (2R)-2-[(2R)-4-[2-(difluoromethoxy)-5-fluorophenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 67222978
methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
CID 67222625
tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 76717191
tert-butyl 2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetate
CID 67222708
tert-butyl (2R)-2-[(2R)-4-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 154441536
tert-butyl 2-hydroxy-2-[4-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 76717019
tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxo-4-(3-phenylmethoxyphenyl)morpholin-2-yl]acetate
CID 58290450
tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 76743059

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate (CID 77243541) is methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate is COC(=O)c1cc(OC(F)(F)F)ccc1N1CCOC(C(O)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
The InChIKey is JOLPTQONSOEHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO8/c1-18(2,3)31-17(27)13(24)14-15(25)23(7-8-29-14)12-6-5-10(30-19(20,21)22)9-11(12)16(26)28-4/h5-6,9,13-14,24H,7-8H2,1-4H3.
What are the key properties of methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate has a molecular weight of 449.38 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 77243541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).