(2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one

C13H17BrO2 — CID 164683734

IUPAC(2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one
SMILESCO[C@H](C(C)C)[C@@H](Br)C(=O)c1ccccc1
InChIInChI=1S/C13H17BrO2/c1-9(2)13(16-3)11(14)12(15)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t11-,13+/m0/s1
InChIKeyQCVBZGDWENECQM-WCQYABFASA-N
MW285.18 g/mol
LogP3.30
Rot. Bonds5

About (2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one

(2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one (PubChem CID 164683734) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is (2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one.

Molecular Properties

Compound Name(2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one
PubChem CID164683734
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name(2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one
SMILESCO[C@H](C(C)C)[C@@H](Br)C(=O)c1ccccc1
InChIInChI=1S/C13H17BrO2/c1-9(2)13(16-3)11(14)12(15)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t11-,13+/m0/s1
InChIKeyQCVBZGDWENECQM-WCQYABFASA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.30
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

(2R,3R)-2-amino-3-methoxy-1-phenylbutan-1-one
CID 99867988
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
(2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 164684967
(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 102368188
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
methyl 2-bromo-3-oxo-3-phenylpropanoate
CID 71438799
(2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 46868148
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
2-(dimethoxymethyl)-1,3-diphenylpropane-1,3-dione
CID 641430
3-bromo-2-methoxy-1-phenylpropan-1-one
CID 14063307
methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
CID 174535402
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one?
The IUPAC name of (2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one (CID 164683734) is (2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one.
What is the SMILES notation for (2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one?
The canonical SMILES for (2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one is CO[C@H](C(C)C)[C@@H](Br)C(=O)c1ccccc1.
What is the InChIKey of (2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one?
The InChIKey is QCVBZGDWENECQM-WCQYABFASA-N. The full InChI is InChI=1S/C13H17BrO2/c1-9(2)13(16-3)11(14)12(15)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t11-,13+/m0/s1.
What are the key properties of (2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one?
(2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one has a molecular weight of 285.18 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one is sourced from PubChem (CID 164683734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).