trimethyl 1,2-oxazole-3,4,5-tricarboxylate

C9H9NO7 — CID 11637323

IUPACtrimethyl 1,2-oxazole-3,4,5-tricarboxylate
SMILESCOC(=O)c1noc(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C9H9NO7/c1-14-7(11)4-5(8(12)15-2)10-17-6(4)9(13)16-3/h1-3H3
InChIKeyAZHRTWKSKCMPAX-UHFFFAOYSA-N
MW243.17 g/mol
LogP0.03
Rot. Bonds3

About trimethyl 1,2-oxazole-3,4,5-tricarboxylate

trimethyl 1,2-oxazole-3,4,5-tricarboxylate (PubChem CID 11637323) has the molecular formula C9H9NO7 and a molecular weight of 243.17 g/mol. Its IUPAC name is trimethyl 1,2-oxazole-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1,2-oxazole-3,4,5-tricarboxylate
PubChem CID11637323
Molecular FormulaC9H9NO7
Molecular Weight243.17 g/mol
Exact Mass243.04
IUPAC Nametrimethyl 1,2-oxazole-3,4,5-tricarboxylate
SMILESCOC(=O)c1noc(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C9H9NO7/c1-14-7(11)4-5(8(12)15-2)10-17-6(4)9(13)16-3/h1-3H3
InChIKeyAZHRTWKSKCMPAX-UHFFFAOYSA-N
XLogP0.03
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 trimethyl 1,2-oxazole-3,4,5-tricarboxylate?
The IUPAC name of trimethyl 1,2-oxazole-3,4,5-tricarboxylate (CID 11637323) is trimethyl 1,2-oxazole-3,4,5-tricarboxylate.
What is the SMILES notation for trimethyl 1,2-oxazole-3,4,5-tricarboxylate?
The canonical SMILES for trimethyl 1,2-oxazole-3,4,5-tricarboxylate is COC(=O)c1noc(C(=O)OC)c1C(=O)OC.
What is the InChIKey of trimethyl 1,2-oxazole-3,4,5-tricarboxylate?
The InChIKey is AZHRTWKSKCMPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO7/c1-14-7(11)4-5(8(12)15-2)10-17-6(4)9(13)16-3/h1-3H3.
What are the key properties of trimethyl 1,2-oxazole-3,4,5-tricarboxylate?
trimethyl 1,2-oxazole-3,4,5-tricarboxylate has a molecular weight of 243.17 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1,2-oxazole-3,4,5-tricarboxylate is sourced from PubChem (CID 11637323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).