methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate

C11H11BrO4 — CID 138982221

IUPACmethyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Br)[C@@H](OC=O)c1ccccc1
InChIInChI=1S/C11H11BrO4/c1-15-11(14)9(12)10(16-7-13)8-5-3-2-4-6-8/h2-7,9-10H,1H3/t9-,10-/m0/s1
InChIKeyMWJJKPFMPVDFLJ-UWVGGRQHSA-N
MW287.11 g/mol
LogP1.84
Rot. Bonds5

About methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate

methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate (PubChem CID 138982221) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate
PubChem CID138982221
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Namemethyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Br)[C@@H](OC=O)c1ccccc1
InChIInChI=1S/C11H11BrO4/c1-15-11(14)9(12)10(16-7-13)8-5-3-2-4-6-8/h2-7,9-10H,1H3/t9-,10-/m0/s1
InChIKeyMWJJKPFMPVDFLJ-UWVGGRQHSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
[(1S)-2-amino-1-phenylpropyl] formate
CID 118541108
[(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate
CID 102226257
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl (2R)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10658335
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10538647

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate?
The IUPAC name of methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate (CID 138982221) is methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate is COC(=O)[C@@H](Br)[C@@H](OC=O)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate?
The InChIKey is MWJJKPFMPVDFLJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-15-11(14)9(12)10(16-7-13)8-5-3-2-4-6-8/h2-7,9-10H,1H3/t9-,10-/m0/s1.
What are the key properties of methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate?
methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate has a molecular weight of 287.11 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate is sourced from PubChem (CID 138982221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).