3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate

C10H17BrO4 — CID 21329498

IUPAC3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Br)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17BrO4/c1-6-14-7(12)10(5,11)8(13)15-9(2,3)4/h6H2,1-5H3
InChIKeyWTPHWPSQSSSYRE-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.04
Rot. Bonds3

About 3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate

3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate (PubChem CID 21329498) has the molecular formula C10H17BrO4 and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
PubChem CID21329498
Molecular FormulaC10H17BrO4
Molecular Weight281.15 g/mol
Exact Mass280.03
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Br)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17BrO4/c1-6-14-7(12)10(5,11)8(13)15-9(2,3)4/h6H2,1-5H3
InChIKeyWTPHWPSQSSSYRE-UHFFFAOYSA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate
CID 157428087
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
ethyl 2,2-dibromobutanoate
CID 11265786
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
CID 141145438
tert-butyl 2-amino-2,2-diethoxyacetate
CID 87520437
4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate
CID 175879330
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate (CID 21329498) is 3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate is CCOC(=O)C(C)(Br)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate?
The InChIKey is WTPHWPSQSSSYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO4/c1-6-14-7(12)10(5,11)8(13)15-9(2,3)4/h6H2,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate?
3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate has a molecular weight of 281.15 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate is sourced from PubChem (CID 21329498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).