methyl 2-bromo-2,3-dimethylbutanoate

C7H13BrO2 — CID 13167259

IUPACmethyl 2-bromo-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)(Br)C(C)C
InChIInChI=1S/C7H13BrO2/c1-5(2)7(3,8)6(9)10-4/h5H,1-4H3
InChIKeyBRXXNIVJTZPLGJ-UHFFFAOYSA-N
MW209.08 g/mol
LogP1.97
Rot. Bonds2

About methyl 2-bromo-2,3-dimethylbutanoate

methyl 2-bromo-2,3-dimethylbutanoate (PubChem CID 13167259) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is methyl 2-bromo-2,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-bromo-2,3-dimethylbutanoate
PubChem CID13167259
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Namemethyl 2-bromo-2,3-dimethylbutanoate
SMILESCOC(=O)C(C)(Br)C(C)C
InChIInChI=1S/C7H13BrO2/c1-5(2)7(3,8)6(9)10-4/h5H,1-4H3
InChIKeyBRXXNIVJTZPLGJ-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-2,3-dimethylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate
CID 102110965
dimethyl 2,2-di(propan-2-yl)propanedioate
CID 22899345
methyl 2-methoxy-2,3-dimethylbutanoate
CID 59972485
methyl 2-bromo-2-chloropropanoate
CID 11052670
methyl (2R)-2-amino-2-bromopropanoate
CID 87903437
methyl (2S,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 15609948
methyl (3S)-2-amino-3-hydroxy-2-methylbutanoate
CID 175060753
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
methyl 2,3-dimethyl-2-(propan-2-ylamino)butanoate
CID 62488791
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
methyl (2R)-2-(methoxycarbonylamino)-2,3-dimethylbutanoate
CID 160630630

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2,3-dimethylbutanoate?
The IUPAC name of methyl 2-bromo-2,3-dimethylbutanoate (CID 13167259) is methyl 2-bromo-2,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-bromo-2,3-dimethylbutanoate?
The canonical SMILES for methyl 2-bromo-2,3-dimethylbutanoate is COC(=O)C(C)(Br)C(C)C.
What is the InChIKey of methyl 2-bromo-2,3-dimethylbutanoate?
The InChIKey is BRXXNIVJTZPLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-5(2)7(3,8)6(9)10-4/h5H,1-4H3.
What are the key properties of methyl 2-bromo-2,3-dimethylbutanoate?
methyl 2-bromo-2,3-dimethylbutanoate has a molecular weight of 209.08 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2,3-dimethylbutanoate is sourced from PubChem (CID 13167259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).