methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate

C17H15BrO3 — CID 102502760

IUPACmethyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate
SMILESCOC(=O)[C@](C=O)(Cc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C17H15BrO3/c1-21-16(20)17(12-19,14-7-3-2-4-8-14)11-13-6-5-9-15(18)10-13/h2-10,12H,11H2,1H3/t17-/m0/s1
InChIKeyGSDCXRBDRGBCHL-KRWDZBQOSA-N
MW347.21 g/mol
LogP3.30
Rot. Bonds5

About methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate

methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate (PubChem CID 102502760) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate
PubChem CID102502760
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Namemethyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate
SMILESCOC(=O)[C@](C=O)(Cc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C17H15BrO3/c1-21-16(20)17(12-19,14-7-3-2-4-8-14)11-13-6-5-9-15(18)10-13/h2-10,12H,11H2,1H3/t17-/m0/s1
InChIKeyGSDCXRBDRGBCHL-KRWDZBQOSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate
CID 102502766
methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
CID 125050386
methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
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CID 139122692
2-(3-bromophenyl)-N-(2-methyl-2-phenylpropyl)acetamide
CID 113090289
2-(3-bromophenyl)-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100702626
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619783
dimethyl 2-amino-2-benzylpropanedioate
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methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate
CID 171076715
methyl 2-[[2-(3-bromophenyl)acetyl]amino]acetate
CID 55207927

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate (CID 102502760) is methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate is COC(=O)[C@](C=O)(Cc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate?
The InChIKey is GSDCXRBDRGBCHL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-21-16(20)17(12-19,14-7-3-2-4-8-14)11-13-6-5-9-15(18)10-13/h2-10,12H,11H2,1H3/t17-/m0/s1.
What are the key properties of methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate?
methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate has a molecular weight of 347.21 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 102502760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).