methyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate

C9H15NO7S — CID 54080242

IUPACmethyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate
SMILESCOCC(OS(C)(=O)=O)=C(NC(C)=O)C(=O)OC
InChIInChI=1S/C9H15NO7S/c1-6(11)10-8(9(12)16-3)7(5-15-2)17-18(4,13)14/h5H2,1-4H3,(H,10,11)
InChIKeyMMPATWRZKQSSCI-UHFFFAOYSA-N
MW281.29 g/mol
LogP-0.87
Rot. Bonds6

About methyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate

methyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate (PubChem CID 54080242) has the molecular formula C9H15NO7S and a molecular weight of 281.29 g/mol. Its IUPAC name is methyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate
PubChem CID54080242
Molecular FormulaC9H15NO7S
Molecular Weight281.29 g/mol
Exact Mass281.06
IUPAC Namemethyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate
SMILESCOCC(OS(C)(=O)=O)=C(NC(C)=O)C(=O)OC
InChIInChI=1S/C9H15NO7S/c1-6(11)10-8(9(12)16-3)7(5-15-2)17-18(4,13)14/h5H2,1-4H3,(H,10,11)
InChIKeyMMPATWRZKQSSCI-UHFFFAOYSA-N
XLogP-0.87
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10686840
methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate
CID 10828004
methyl 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate
CID 86626588
methanesulfonic acid;methyl acetate
CID 172690689
1-methoxy-3-methylsulfonylpropan-2-one
CID 44558334
methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate
CID 141113135
dimethyl oxalate
CID 11120
N-ethanethioyl-2-methoxyacetamide
CID 140553789
methyl (Z)-2-acetamido-3-iodoprop-2-enoate
CID 15940885
methyl 2,4,5-trioxohexanoate
CID 59168434
methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate
CID 10912235
1,2-dimethoxyethane;methyl 2-methylprop-2-enoate
CID 175106203

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate?
The IUPAC name of methyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate (CID 54080242) is methyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate.
What is the SMILES notation for methyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate?
The canonical SMILES for methyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate is COCC(OS(C)(=O)=O)=C(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate?
The InChIKey is MMPATWRZKQSSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO7S/c1-6(11)10-8(9(12)16-3)7(5-15-2)17-18(4,13)14/h5H2,1-4H3,(H,10,11).
What are the key properties of methyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate?
methyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate has a molecular weight of 281.29 g/mol, XLogP of -0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-methoxy-3-methylsulfonyloxybut-2-enoate is sourced from PubChem (CID 54080242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).