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

C19H23F2NO8 — CID 67223177

IUPACmethyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)OC(C)(C)C)C2=O)c1OC(F)F
InChIInChI=1S/C19H23F2NO8/c1-19(2,3)30-17(26)12(23)14-15(24)22(8-9-28-14)11-7-5-6-10(16(25)27-4)13(11)29-18(20)21/h5-7,12,14,18,23H,8-9H2,1-4H3/t12-,14-/m1/s1
InChIKeyWYPFEZKMYRXJNM-TZMCWYRMSA-N
MW431.39 g/mol
LogP1.51
Rot. Bonds6

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

methyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate (PubChem CID 67223177) has the molecular formula C19H23F2NO8 and a molecular weight of 431.39 g/mol. Its IUPAC name is methyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
PubChem CID67223177
Molecular FormulaC19H23F2NO8
Molecular Weight431.39 g/mol
Exact Mass431.14
IUPAC Namemethyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)OC(C)(C)C)C2=O)c1OC(F)F
InChIInChI=1S/C19H23F2NO8/c1-19(2,3)30-17(26)12(23)14-15(24)22(8-9-28-14)11-7-5-6-10(16(25)27-4)13(11)29-18(20)21/h5-7,12,14,18,23H,8-9H2,1-4H3/t12-,14-/m1/s1
InChIKeyWYPFEZKMYRXJNM-TZMCWYRMSA-N
XLogP1.51
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate?
The IUPAC name of methyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate (CID 67223177) is methyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate.
What is the SMILES notation for methyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate?
The canonical SMILES for methyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate is COC(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)OC(C)(C)C)C2=O)c1OC(F)F.
What is the InChIKey of methyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate?
The InChIKey is WYPFEZKMYRXJNM-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H23F2NO8/c1-19(2,3)30-17(26)12(23)14-15(24)22(8-9-28-14)11-7-5-6-10(16(25)27-4)13(11)29-18(20)21/h5-7,12,14,18,23H,8-9H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of methyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate?
methyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate has a molecular weight of 431.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethoxy)-3-[(2R)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate is sourced from PubChem (CID 67223177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).