methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate

C5H8BrF2NO2 — CID 15939140

IUPACmethyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(N)C(F)(F)Br
InChIInChI=1S/C5H8BrF2NO2/c1-4(9,3(10)11-2)5(6,7)8/h9H2,1-2H3/t4-/m1/s1
InChIKeyXMYPZAVFOSPDCA-SCSAIBSYSA-N
MW232.02 g/mol
LogP0.86
Rot. Bonds2

About methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate

methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate (PubChem CID 15939140) has the molecular formula C5H8BrF2NO2 and a molecular weight of 232.02 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate
PubChem CID15939140
Molecular FormulaC5H8BrF2NO2
Molecular Weight232.02 g/mol
Exact Mass230.97
IUPAC Namemethyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(N)C(F)(F)Br
InChIInChI=1S/C5H8BrF2NO2/c1-4(9,3(10)11-2)5(6,7)8/h9H2,1-2H3/t4-/m1/s1
InChIKeyXMYPZAVFOSPDCA-SCSAIBSYSA-N
XLogP0.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.02
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-2-bromopropanoate
CID 87903437
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
methyl 2-amino-2-tert-butyl-3,3-difluorobutanoate
CID 105462709
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
methyl 2-bromo-2-chloropropanoate
CID 11052670
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate
CID 155658067
methyl 3-amino-2-bromo-2-methylpropanoate
CID 175431488
methyl 2-amino-2,2-dihydroxyacetate
CID 123538749
methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate
CID 155658087
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
methyl 2-amino-2-fluorobutanoate;hydrochloride
CID 142778169

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate?
The IUPAC name of methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate (CID 15939140) is methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate?
The canonical SMILES for methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate is COC(=O)[C@@](C)(N)C(F)(F)Br.
What is the InChIKey of methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate?
The InChIKey is XMYPZAVFOSPDCA-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H8BrF2NO2/c1-4(9,3(10)11-2)5(6,7)8/h9H2,1-2H3/t4-/m1/s1.
What are the key properties of methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate?
methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate has a molecular weight of 232.02 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate is sourced from PubChem (CID 15939140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).