(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate

C10H14BrNO4 — CID 20782780

IUPAC(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC1=NC(C)(C)C(=O)O1
InChIInChI=1S/C10H14BrNO4/c1-9(2,11)7(13)15-5-6-12-10(3,4)8(14)16-6/h5H2,1-4H3
InChIKeyQQQJNYNZQSSHOP-UHFFFAOYSA-N
MW292.13 g/mol
LogP1.44
Rot. Bonds3

About (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate

(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate (PubChem CID 20782780) has the molecular formula C10H14BrNO4 and a molecular weight of 292.13 g/mol. Its IUPAC name is (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate
PubChem CID20782780
Molecular FormulaC10H14BrNO4
Molecular Weight292.13 g/mol
Exact Mass291.01
IUPAC Name(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC1=NC(C)(C)C(=O)O1
InChIInChI=1S/C10H14BrNO4/c1-9(2,11)7(13)15-5-6-12-10(3,4)8(14)16-6/h5H2,1-4H3
InChIKeyQQQJNYNZQSSHOP-UHFFFAOYSA-N
XLogP1.44
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate?
The IUPAC name of (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate (CID 20782780) is (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate?
The canonical SMILES for (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCC1=NC(C)(C)C(=O)O1.
What is the InChIKey of (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate?
The InChIKey is QQQJNYNZQSSHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO4/c1-9(2,11)7(13)15-5-6-12-10(3,4)8(14)16-6/h5H2,1-4H3.
What are the key properties of (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate?
(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate has a molecular weight of 292.13 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 20782780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).