methyl 4-bromo-3-phenylmethoxybutanoate

C12H15BrO3 — CID 23256163

IUPACmethyl 4-bromo-3-phenylmethoxybutanoate
SMILESCOC(=O)CC(CBr)OCc1ccccc1
InChIInChI=1S/C12H15BrO3/c1-15-12(14)7-11(8-13)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyIXXYOFZJKCMLMX-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.53
Rot. Bonds6

About methyl 4-bromo-3-phenylmethoxybutanoate

methyl 4-bromo-3-phenylmethoxybutanoate (PubChem CID 23256163) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is methyl 4-bromo-3-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-phenylmethoxybutanoate
PubChem CID23256163
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Namemethyl 4-bromo-3-phenylmethoxybutanoate
SMILESCOC(=O)CC(CBr)OCc1ccccc1
InChIInChI=1S/C12H15BrO3/c1-15-12(14)7-11(8-13)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyIXXYOFZJKCMLMX-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-phenylmethoxypentanedioate
CID 73212048
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
ethane-1,2-diol;methyl 3-phenyl-3-phenylmethoxypropanoate
CID 174718709
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate
CID 10828664
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
(4S)-1-bromo-4-phenylmethoxypentan-2-one
CID 86658652
methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
CID 67998622
methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate
CID 11427817
benzyl (3S)-4-bromo-3-hydroxybutanoate
CID 141383144

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-phenylmethoxybutanoate?
The IUPAC name of methyl 4-bromo-3-phenylmethoxybutanoate (CID 23256163) is methyl 4-bromo-3-phenylmethoxybutanoate.
What is the SMILES notation for methyl 4-bromo-3-phenylmethoxybutanoate?
The canonical SMILES for methyl 4-bromo-3-phenylmethoxybutanoate is COC(=O)CC(CBr)OCc1ccccc1.
What is the InChIKey of methyl 4-bromo-3-phenylmethoxybutanoate?
The InChIKey is IXXYOFZJKCMLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-15-12(14)7-11(8-13)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3.
What are the key properties of methyl 4-bromo-3-phenylmethoxybutanoate?
methyl 4-bromo-3-phenylmethoxybutanoate has a molecular weight of 287.15 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-phenylmethoxybutanoate is sourced from PubChem (CID 23256163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).