methyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

C19H27F2NO10 — CID 123157685

IUPACmethyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(F)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(NC(C)=O)C(C)C1F
InChIInChI=1S/C19H27F2NO10/c1-8-14(22-9(2)23)16(32-19(21,17(8)20)18(27)28-6)15(31-12(5)26)13(30-11(4)25)7-29-10(3)24/h8,13-17H,7H2,1-6H3,(H,22,23)
InChIKeyCMPRFCCEHGYHPJ-UHFFFAOYSA-N
MW467.42 g/mol
LogP0.13
Rot. Bonds8

About methyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

methyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (PubChem CID 123157685) has the molecular formula C19H27F2NO10 and a molecular weight of 467.42 g/mol. Its IUPAC name is methyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
PubChem CID123157685
Molecular FormulaC19H27F2NO10
Molecular Weight467.42 g/mol
Exact Mass467.16
IUPAC Namemethyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(F)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(NC(C)=O)C(C)C1F
InChIInChI=1S/C19H27F2NO10/c1-8-14(22-9(2)23)16(32-19(21,17(8)20)18(27)28-6)15(31-12(5)26)13(30-11(4)25)7-29-10(3)24/h8,13-17H,7H2,1-6H3,(H,22,23)
InChIKeyCMPRFCCEHGYHPJ-UHFFFAOYSA-N
XLogP0.13
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The IUPAC name of methyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (CID 123157685) is methyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The canonical SMILES for methyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is COC(=O)C1(F)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(NC(C)=O)C(C)C1F.
What is the InChIKey of methyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The InChIKey is CMPRFCCEHGYHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2NO10/c1-8-14(22-9(2)23)16(32-19(21,17(8)20)18(27)28-6)15(31-12(5)26)13(30-11(4)25)7-29-10(3)24/h8,13-17H,7H2,1-6H3,(H,22,23).
What are the key properties of methyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
methyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate has a molecular weight of 467.42 g/mol, XLogP of 0.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetamido-2,3-difluoro-4-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 123157685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).