methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate

C12H13N3O5 — CID 85265154

IUPACmethyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate
SMILESC=CCCOC(=O)C(=[N+]=[N-])c1oc(C)nc1C(=O)OC
InChIInChI=1S/C12H13N3O5/c1-4-5-6-19-12(17)9(15-13)10-8(11(16)18-3)14-7(2)20-10/h4H,1,5-6H2,2-3H3
InChIKeyUGLVSRLVYPJHAO-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.91
Rot. Bonds6

About methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate

methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate (PubChem CID 85265154) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate
PubChem CID85265154
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Namemethyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate
SMILESC=CCCOC(=O)C(=[N+]=[N-])c1oc(C)nc1C(=O)OC
InChIInChI=1S/C12H13N3O5/c1-4-5-6-19-12(17)9(15-13)10-8(11(16)18-3)14-7(2)20-10/h4H,1,5-6H2,2-3H3
InChIKeyUGLVSRLVYPJHAO-UHFFFAOYSA-N
XLogP0.91
TPSA115.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate (CID 85265154) is methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate is C=CCCOC(=O)C(=[N+]=[N-])c1oc(C)nc1C(=O)OC.
What is the InChIKey of methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is UGLVSRLVYPJHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-4-5-6-19-12(17)9(15-13)10-8(11(16)18-3)14-7(2)20-10/h4H,1,5-6H2,2-3H3.
What are the key properties of methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate?
methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 279.25 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 85265154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).