ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate

C13H12N2O5 — CID 66010372

IUPACethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc3c(c2)OCO3)oc1N
InChIInChI=1S/C13H12N2O5/c1-2-17-13(16)10-11(14)20-12(15-10)7-3-4-8-9(5-7)19-6-18-8/h3-5H,2,6,14H2,1H3
InChIKeyIQHVWXBYXMIOHD-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.83
Rot. Bonds3

About ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate

ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate (PubChem CID 66010372) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
PubChem CID66010372
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Nameethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc3c(c2)OCO3)oc1N
InChIInChI=1S/C13H12N2O5/c1-2-17-13(16)10-11(14)20-12(15-10)7-3-4-8-9(5-7)19-6-18-8/h3-5H,2,6,14H2,1H3
InChIKeyIQHVWXBYXMIOHD-UHFFFAOYSA-N
XLogP1.83
TPSA96.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate (CID 66010372) is ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc3c(c2)OCO3)oc1N.
What is the InChIKey of ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate?
The InChIKey is IQHVWXBYXMIOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-2-17-13(16)10-11(14)20-12(15-10)7-3-4-8-9(5-7)19-6-18-8/h3-5H,2,6,14H2,1H3.
What are the key properties of ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate?
ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 66010372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).