propan-2-yl 3-bromo-2-methylpropanoate

C7H13BrO2 — CID 12966121

IUPACpropan-2-yl 3-bromo-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)CBr
InChIInChI=1S/C7H13BrO2/c1-5(2)10-7(9)6(3)4-8/h5-6H,4H2,1-3H3
InChIKeyRXNVBGFTOUOVSX-UHFFFAOYSA-N
MW209.08 g/mol
LogP1.97
Rot. Bonds3

About propan-2-yl 3-bromo-2-methylpropanoate

propan-2-yl 3-bromo-2-methylpropanoate (PubChem CID 12966121) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is propan-2-yl 3-bromo-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-bromo-2-methylpropanoate
PubChem CID12966121
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Namepropan-2-yl 3-bromo-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)CBr
InChIInChI=1S/C7H13BrO2/c1-5(2)10-7(9)6(3)4-8/h5-6H,4H2,1-3H3
InChIKeyRXNVBGFTOUOVSX-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

propan-2-yl (2S)-3-amino-2-methylpropanoate
CID 94542950
ethyl (2S)-3-bromo-2-methylpropanoate
CID 12730420
zinc methyl (2R)-3-bromo-2-methylpropanoate
CID 175736425
methyl (2S)-3-bromo-2-methylpropanoate;zinc
CID 158954995
propan-2-yl carbonobromidate
CID 54038908
propan-2-yl 3-(2-aminoethylamino)-2-methylpropanoate
CID 20551228
dipropan-2-yl 2-aminopropanedioate
CID 141226348
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate
CID 173239867
propan-2-yl 2-aminopropanoate
CID 11804791
2-bromoethyl propan-2-yl carbonate
CID 103970527
propan-2-yl 4-(hydroxyamino)oxy-2-methylbutanoate
CID 145423932

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-bromo-2-methylpropanoate?
The IUPAC name of propan-2-yl 3-bromo-2-methylpropanoate (CID 12966121) is propan-2-yl 3-bromo-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 3-bromo-2-methylpropanoate?
The canonical SMILES for propan-2-yl 3-bromo-2-methylpropanoate is CC(C)OC(=O)C(C)CBr.
What is the InChIKey of propan-2-yl 3-bromo-2-methylpropanoate?
The InChIKey is RXNVBGFTOUOVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-5(2)10-7(9)6(3)4-8/h5-6H,4H2,1-3H3.
What are the key properties of propan-2-yl 3-bromo-2-methylpropanoate?
propan-2-yl 3-bromo-2-methylpropanoate has a molecular weight of 209.08 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-bromo-2-methylpropanoate is sourced from PubChem (CID 12966121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).