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

C21H24F3NO9 — CID 77243342

IUPACmethyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1N1CCOC(C(OC(C)=O)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H24F3NO9/c1-11(26)32-16(19(29)34-20(2,3)4)15-17(27)25(8-9-31-15)14-7-6-12(33-21(22,23)24)10-13(14)18(28)30-5/h6-7,10,15-16H,8-9H2,1-5H3
InChIKeyXROZZQVTFRCWHJ-UHFFFAOYSA-N
MW491.42 g/mol
LogP2.38
Rot. Bonds6

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

methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate (PubChem CID 77243342) has the molecular formula C21H24F3NO9 and a molecular weight of 491.42 g/mol. Its IUPAC name is methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
PubChem CID77243342
Molecular FormulaC21H24F3NO9
Molecular Weight491.42 g/mol
Exact Mass491.14
IUPAC Namemethyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1N1CCOC(C(OC(C)=O)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H24F3NO9/c1-11(26)32-16(19(29)34-20(2,3)4)15-17(27)25(8-9-31-15)14-7-6-12(33-21(22,23)24)10-13(14)18(28)30-5/h6-7,10,15-16H,8-9H2,1-5H3
InChIKeyXROZZQVTFRCWHJ-UHFFFAOYSA-N
XLogP2.38
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate (CID 77243342) is methyl 2-[2-[1-acetyloxy-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-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-[2-[1-acetyloxy-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(OC(C)=O)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
The InChIKey is XROZZQVTFRCWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO9/c1-11(26)32-16(19(29)34-20(2,3)4)15-17(27)25(8-9-31-15)14-7-6-12(33-21(22,23)24)10-13(14)18(28)30-5/h6-7,10,15-16H,8-9H2,1-5H3.
What are the key properties of methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate has a molecular weight of 491.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 77243342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).