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

C21H24F3NO9 — CID 77243342

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 Name: methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
• PubChem CID: 77243342
• Molecular Formula: C21H24F3NO9
• Molecular Weight: 491.42 g/mol
• Exact Mass: 491.14
• IUPAC Name: methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
• SMILES: COC(=O)c1cc(OC(F)(F)F)ccc1N1CCOC(C(OC(C)=O)C(=O)OC(C)(C)C)C1=O
• InChI: 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
• InChIKey: XROZZQVTFRCWHJ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 117.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.42
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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).