tert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid

C11H15NO5 — CID 174850051

IUPACtert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid
SMILESC=CC(=O)OC(C)(C)C.O=C(O)c1cnco1
InChIInChI=1S/C7H12O2.C4H3NO3/c1-5-6(8)9-7(2,3)4;6-4(7)3-1-5-2-8-3/h5H,1H2,2-4H3;1-2H,(H,6,7)
InChIKeyLTUZYINXTCAFGJ-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.89
Rot. Bonds2

About tert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid

tert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid (PubChem CID 174850051) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid
PubChem CID174850051
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Nametert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid
SMILESC=CC(=O)OC(C)(C)C.O=C(O)c1cnco1
InChIInChI=1S/C7H12O2.C4H3NO3/c1-5-6(8)9-7(2,3)4;6-4(7)3-1-5-2-8-3/h5H,1H2,2-4H3;1-2H,(H,6,7)
InChIKeyLTUZYINXTCAFGJ-UHFFFAOYSA-N
XLogP1.89
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid?
The IUPAC name of tert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid (CID 174850051) is tert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for tert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid?
The canonical SMILES for tert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid is C=CC(=O)OC(C)(C)C.O=C(O)c1cnco1.
What is the InChIKey of tert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid?
The InChIKey is LTUZYINXTCAFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C4H3NO3/c1-5-6(8)9-7(2,3)4;6-4(7)3-1-5-2-8-3/h5H,1H2,2-4H3;1-2H,(H,6,7).
What are the key properties of tert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid?
tert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid has a molecular weight of 241.24 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 174850051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).