tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate

C11H17NO4 — CID 121340361

IUPACtert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(CO)on1
InChIInChI=1S/C11H17NO4/c1-11(2,3)15-10(14)5-4-8-6-9(7-13)16-12-8/h6,13H,4-5,7H2,1-3H3
InChIKeyLOKVNGNEYUQHCA-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.44
Rot. Bonds4

About tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate

tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate (PubChem CID 121340361) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate
PubChem CID121340361
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nametert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(CO)on1
InChIInChI=1S/C11H17NO4/c1-11(2,3)15-10(14)5-4-8-6-9(7-13)16-12-8/h6,13H,4-5,7H2,1-3H3
InChIKeyLOKVNGNEYUQHCA-UHFFFAOYSA-N
XLogP1.44
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate (CID 121340361) is tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate is CC(C)(C)OC(=O)CCc1cc(CO)on1.
What is the InChIKey of tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate?
The InChIKey is LOKVNGNEYUQHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)15-10(14)5-4-8-6-9(7-13)16-12-8/h6,13H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate?
tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate has a molecular weight of 227.26 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]propanoate is sourced from PubChem (CID 121340361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).