2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate

C14H19NO7 — CID 135031742

IUPAC2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate
SMILESC=CC1C(C(=O)OC)=C(C(=O)OC)ON1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO7/c1-7-8-9(11(16)19-5)10(12(17)20-6)22-15(8)13(18)21-14(2,3)4/h7-8H,1H2,2-6H3
InChIKeyYFVGPEMTDJYVMN-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.32
Rot. Bonds3

About 2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate

2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate (PubChem CID 135031742) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate
PubChem CID135031742
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate
SMILESC=CC1C(C(=O)OC)=C(C(=O)OC)ON1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO7/c1-7-8-9(11(16)19-5)10(12(17)20-6)22-15(8)13(18)21-14(2,3)4/h7-8H,1H2,2-6H3
InChIKeyYFVGPEMTDJYVMN-UHFFFAOYSA-N
XLogP1.32
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
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1-O-tert-butyl 2-O-methyl 3-methylidenepyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate (CID 135031742) is 2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate is C=CC1C(C(=O)OC)=C(C(=O)OC)ON1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate?
The InChIKey is YFVGPEMTDJYVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO7/c1-7-8-9(11(16)19-5)10(12(17)20-6)22-15(8)13(18)21-14(2,3)4/h7-8H,1H2,2-6H3.
What are the key properties of 2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate?
2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate has a molecular weight of 313.31 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O,5-O-dimethyl 3-ethenyl-3H-1,2-oxazole-2,4,5-tricarboxylate is sourced from PubChem (CID 135031742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).