5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate

C13H14Br2O4 — CID 125498068

IUPAC5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate
SMILESCOC(=O)[C@H](Br)C[C@@H](Br)C(=O)OCc1ccccc1
InChIInChI=1S/C13H14Br2O4/c1-18-12(16)10(14)7-11(15)13(17)19-8-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11-/m1/s1
InChIKeyZHYUAWMYBVXVIY-GHMZBOCLSA-N
MW394.06 g/mol
LogP2.82
Rot. Bonds6

About 5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate

5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate (PubChem CID 125498068) has the molecular formula C13H14Br2O4 and a molecular weight of 394.06 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate
PubChem CID125498068
Molecular FormulaC13H14Br2O4
Molecular Weight394.06 g/mol
Exact Mass391.93
IUPAC Name5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate
SMILESCOC(=O)[C@H](Br)C[C@@H](Br)C(=O)OCc1ccccc1
InChIInChI=1S/C13H14Br2O4/c1-18-12(16)10(14)7-11(15)13(17)19-8-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11-/m1/s1
InChIKeyZHYUAWMYBVXVIY-GHMZBOCLSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
benzyl (2R)-2-amino-3-(methylamino)propanoate
CID 95383646
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222
benzyl 2-amino-4-methoxybutanoate
CID 62479875
methyl 2-methyl-3-phenylpropanoate
CID 11105919
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate?
The IUPAC name of 5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate (CID 125498068) is 5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate is COC(=O)[C@H](Br)C[C@@H](Br)C(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate?
The InChIKey is ZHYUAWMYBVXVIY-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H14Br2O4/c1-18-12(16)10(14)7-11(15)13(17)19-8-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11-/m1/s1.
What are the key properties of 5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate?
5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate has a molecular weight of 394.06 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate is sourced from PubChem (CID 125498068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).