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

C21H25F2NO9 — CID 67222256

IUPACmethyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cccc(N2CCO[C@H]([C@@H](OC(C)=O)C(=O)OC(C)(C)C)C2=O)c1OC(F)F
InChIInChI=1S/C21H25F2NO9/c1-11(25)31-16(19(28)33-21(2,3)4)15-17(26)24(9-10-30-15)13-8-6-7-12(18(27)29-5)14(13)32-20(22)23/h6-8,15-16,20H,9-10H2,1-5H3/t15-,16-/m1/s1
InChIKeyLKYCNPLBJIOPMW-HZPDHXFCSA-N
MW473.43 g/mol
LogP2.08
Rot. Bonds7

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

methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate (PubChem CID 67222256) has the molecular formula C21H25F2NO9 and a molecular weight of 473.43 g/mol. Its IUPAC name is methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate
PubChem CID67222256
Molecular FormulaC21H25F2NO9
Molecular Weight473.43 g/mol
Exact Mass473.15
IUPAC Namemethyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cccc(N2CCO[C@H]([C@@H](OC(C)=O)C(=O)OC(C)(C)C)C2=O)c1OC(F)F
InChIInChI=1S/C21H25F2NO9/c1-11(25)31-16(19(28)33-21(2,3)4)15-17(26)24(9-10-30-15)13-8-6-7-12(18(27)29-5)14(13)32-20(22)23/h6-8,15-16,20H,9-10H2,1-5H3/t15-,16-/m1/s1
InChIKeyLKYCNPLBJIOPMW-HZPDHXFCSA-N
XLogP2.08
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 52.08
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 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate?
The IUPAC name of methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate (CID 67222256) is methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate is COC(=O)c1cccc(N2CCO[C@H]([C@@H](OC(C)=O)C(=O)OC(C)(C)C)C2=O)c1OC(F)F.
What is the InChIKey of methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate?
The InChIKey is LKYCNPLBJIOPMW-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H25F2NO9/c1-11(25)31-16(19(28)33-21(2,3)4)15-17(26)24(9-10-30-15)13-8-6-7-12(18(27)29-5)14(13)32-20(22)23/h6-8,15-16,20H,9-10H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate?
methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate has a molecular weight of 473.43 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-2-(difluoromethoxy)benzoate is sourced from PubChem (CID 67222256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).