diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate

C10H15BrO6 — CID 71299204

IUPACdiethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate
SMILESCCOC(=O)[C@@H](OC(C)=O)[C@@H](Br)C(=O)OCC
InChIInChI=1S/C10H15BrO6/c1-4-15-9(13)7(11)8(17-6(3)12)10(14)16-5-2/h7-8H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyWAEXOXZYBOQKKQ-SFYZADRCSA-N
MW311.13 g/mol
LogP0.81
Rot. Bonds6

About diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate

diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate (PubChem CID 71299204) has the molecular formula C10H15BrO6 and a molecular weight of 311.13 g/mol. Its IUPAC name is diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate
PubChem CID71299204
Molecular FormulaC10H15BrO6
Molecular Weight311.13 g/mol
Exact Mass310.01
IUPAC Namediethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate
SMILESCCOC(=O)[C@@H](OC(C)=O)[C@@H](Br)C(=O)OCC
InChIInChI=1S/C10H15BrO6/c1-4-15-9(13)7(11)8(17-6(3)12)10(14)16-5-2/h7-8H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyWAEXOXZYBOQKKQ-SFYZADRCSA-N
XLogP0.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-acetyloxy-2-bromobutanoate
CID 12541078
ethyl 2-acetyloxy-3-methyl-4-oxobutanoate
CID 54473881
ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate
CID 102062756
ethyl (2R,3R)-3-acetyloxy-2-bromo-3-cyclopropylpropanoate
CID 139791795
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
diethyl 2-bromo-3-methylbutanedioate
CID 22292929
diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 7046713
ethyl 2-acetyloxy-3-hydroxypropanoate
CID 88644525
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate
CID 10924281
ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate
CID 173476310

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate?
The IUPAC name of diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate (CID 71299204) is diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate.
What is the SMILES notation for diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate?
The canonical SMILES for diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate is CCOC(=O)[C@@H](OC(C)=O)[C@@H](Br)C(=O)OCC.
What is the InChIKey of diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate?
The InChIKey is WAEXOXZYBOQKKQ-SFYZADRCSA-N. The full InChI is InChI=1S/C10H15BrO6/c1-4-15-9(13)7(11)8(17-6(3)12)10(14)16-5-2/h7-8H,4-5H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate?
diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate has a molecular weight of 311.13 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate is sourced from PubChem (CID 71299204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).