methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate

C10H10Br2O2 — CID 6994239

IUPACmethyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Br)[C@H](Br)c1ccccc1
InChIInChI=1S/C10H10Br2O2/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9H,1H3/t8-,9+/m1/s1
InChIKeyXPRVBYSCJOFAFY-BDAKNGLRSA-N
MW322.00 g/mol
LogP3.06
Rot. Bonds3

About methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate

methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate (PubChem CID 6994239) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
PubChem CID6994239
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Namemethyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Br)[C@H](Br)c1ccccc1
InChIInChI=1S/C10H10Br2O2/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9H,1H3/t8-,9+/m1/s1
InChIKeyXPRVBYSCJOFAFY-BDAKNGLRSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 53.06
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

methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate
CID 138982221
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
2,3-dibromo-3-phenyl-N-(1-phenylethyl)propanamide
CID 2788217
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
[(1R)-2-methoxy-2-oxo-1-phenylethyl]azanium chloride
CID 10856539
methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate
CID 2788222
methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
CID 72545735
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate?
The IUPAC name of methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate (CID 6994239) is methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate is COC(=O)[C@@H](Br)[C@H](Br)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate?
The InChIKey is XPRVBYSCJOFAFY-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H10Br2O2/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9H,1H3/t8-,9+/m1/s1.
What are the key properties of methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate?
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate has a molecular weight of 322.00 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate is sourced from PubChem (CID 6994239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).