tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate

C10H13NO4 — CID 57444541

IUPACtert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cnco1
InChIInChI=1S/C10H13NO4/c1-10(2,3)15-9(13)4-7(12)8-5-11-6-14-8/h5-6H,4H2,1-3H3
InChIKeyWRHSFWVQGMMRKV-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.59
Rot. Bonds3

About tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate

tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate (PubChem CID 57444541) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate
PubChem CID57444541
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Nametert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cnco1
InChIInChI=1S/C10H13NO4/c1-10(2,3)15-9(13)4-7(12)8-5-11-6-14-8/h5-6H,4H2,1-3H3
InChIKeyWRHSFWVQGMMRKV-UHFFFAOYSA-N
XLogP1.59
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate (CID 57444541) is tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)c1cnco1.
What is the InChIKey of tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate?
The InChIKey is WRHSFWVQGMMRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-10(2,3)15-9(13)4-7(12)8-5-11-6-14-8/h5-6H,4H2,1-3H3.
What are the key properties of tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate?
tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate has a molecular weight of 211.22 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-oxazol-5-yl)-3-oxopropanoate is sourced from PubChem (CID 57444541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).