ethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate

C9H13NO4 — CID 16764416

IUPACethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)O)on1
InChIInChI=1S/C9H13NO4/c1-4-13-8(11)6-5-7(14-10-6)9(2,3)12/h5,12H,4H2,1-3H3
InChIKeyMTJTVBIZVRHNHQ-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.08
Rot. Bonds3

About ethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate

ethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate (PubChem CID 16764416) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is ethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate
PubChem CID16764416
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nameethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)O)on1
InChIInChI=1S/C9H13NO4/c1-4-13-8(11)6-5-7(14-10-6)9(2,3)12/h5,12H,4H2,1-3H3
InChIKeyMTJTVBIZVRHNHQ-UHFFFAOYSA-N
XLogP1.08
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate (CID 16764416) is ethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C(C)(C)O)on1.
What is the InChIKey of ethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate?
The InChIKey is MTJTVBIZVRHNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-4-13-8(11)6-5-7(14-10-6)9(2,3)12/h5,12H,4H2,1-3H3.
What are the key properties of ethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate?
ethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate has a molecular weight of 199.21 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 16764416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).