methyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate

C12H19NO3 — CID 126844077

IUPACmethyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate
SMILESCOC(=O)CC(C)c1cc(C(C)(C)C)on1
InChIInChI=1S/C12H19NO3/c1-8(6-11(14)15-5)9-7-10(16-13-9)12(2,3)4/h7-8H,6H2,1-5H3
InChIKeyHMLALVANQIKRGO-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.64
Rot. Bonds3

About methyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate

methyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate (PubChem CID 126844077) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate
PubChem CID126844077
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate
SMILESCOC(=O)CC(C)c1cc(C(C)(C)C)on1
InChIInChI=1S/C12H19NO3/c1-8(6-11(14)15-5)9-7-10(16-13-9)12(2,3)4/h7-8H,6H2,1-5H3
InChIKeyHMLALVANQIKRGO-UHFFFAOYSA-N
XLogP2.64
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate?
The IUPAC name of methyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate (CID 126844077) is methyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate.
What is the SMILES notation for methyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate?
The canonical SMILES for methyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate is COC(=O)CC(C)c1cc(C(C)(C)C)on1.
What is the InChIKey of methyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate?
The InChIKey is HMLALVANQIKRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(6-11(14)15-5)9-7-10(16-13-9)12(2,3)4/h7-8H,6H2,1-5H3.
What are the key properties of methyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate?
methyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate has a molecular weight of 225.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-tert-butyl-1,2-oxazol-3-yl)butanoate is sourced from PubChem (CID 126844077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).