diethyl (2S)-2-bromobutanedioate

C8H13BrO4 — CID 10422366

IUPACdiethyl (2S)-2-bromobutanedioate
SMILESCCOC(=O)C[C@H](Br)C(=O)OCC
InChIInChI=1S/C8H13BrO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyRUIJMAUNJVDAEE-LURJTMIESA-N
MW253.09 g/mol
LogP1.27
Rot. Bonds5

About diethyl (2S)-2-bromobutanedioate

diethyl (2S)-2-bromobutanedioate (PubChem CID 10422366) has the molecular formula C8H13BrO4 and a molecular weight of 253.09 g/mol. Its IUPAC name is diethyl (2S)-2-bromobutanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-bromobutanedioate
PubChem CID10422366
Molecular FormulaC8H13BrO4
Molecular Weight253.09 g/mol
Exact Mass252.00
IUPAC Namediethyl (2S)-2-bromobutanedioate
SMILESCCOC(=O)C[C@H](Br)C(=O)OCC
InChIInChI=1S/C8H13BrO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyRUIJMAUNJVDAEE-LURJTMIESA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 51.27
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

dibutyl 2-bromobutanedioate
CID 45116964
ethyl 2-bromo-4-hydroxybutanoate
CID 13439669
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl 2-bromoacetate;ethyl 2-bromobutanoate;ethyl 2-bromopropanoate
CID 88617504
ethyl 2-bromo-4-iodobutanoate
CID 58845550
ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 83197488
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
CID 119097783
CID 119097783
diethyl (2S)-2-chlorobutanedioate
CID 45116938
ethyl 2-bromo-4,4,4-trichlorobutanoate
CID 573135

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-bromobutanedioate?
The IUPAC name of diethyl (2S)-2-bromobutanedioate (CID 10422366) is diethyl (2S)-2-bromobutanedioate.
What is the SMILES notation for diethyl (2S)-2-bromobutanedioate?
The canonical SMILES for diethyl (2S)-2-bromobutanedioate is CCOC(=O)C[C@H](Br)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-bromobutanedioate?
The InChIKey is RUIJMAUNJVDAEE-LURJTMIESA-N. The full InChI is InChI=1S/C8H13BrO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of diethyl (2S)-2-bromobutanedioate?
diethyl (2S)-2-bromobutanedioate has a molecular weight of 253.09 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-bromobutanedioate is sourced from PubChem (CID 10422366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).