diethyl (2S,3R)-2,3-dichlorobutanedioate

C8H12Cl2O4 — CID 13402517

IUPACdiethyl (2S,3R)-2,3-dichlorobutanedioate
SMILESCCOC(=O)[C@@H](Cl)[C@@H](Cl)C(=O)OCC
InChIInChI=1S/C8H12Cl2O4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyPBGMSGHICSEALQ-OLQVQODUSA-N
MW243.09 g/mol
LogP1.33
Rot. Bonds5

About diethyl (2S,3R)-2,3-dichlorobutanedioate

diethyl (2S,3R)-2,3-dichlorobutanedioate (PubChem CID 13402517) has the molecular formula C8H12Cl2O4 and a molecular weight of 243.09 g/mol. Its IUPAC name is diethyl (2S,3R)-2,3-dichlorobutanedioate.

Molecular Properties

Compound Namediethyl (2S,3R)-2,3-dichlorobutanedioate
PubChem CID13402517
Molecular FormulaC8H12Cl2O4
Molecular Weight243.09 g/mol
Exact Mass242.01
IUPAC Namediethyl (2S,3R)-2,3-dichlorobutanedioate
SMILESCCOC(=O)[C@@H](Cl)[C@@H](Cl)C(=O)OCC
InChIInChI=1S/C8H12Cl2O4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyPBGMSGHICSEALQ-OLQVQODUSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl (2S,3R)-2,3-dichlorobutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-chloro-2-hydroxyacetate
CID 19966506
ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate
CID 101037342
dipentyl 2,3-dichlorobutanedioate
CID 87640918
chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 22063688
chloroform;ethyl acetate
CID 173321498
diethyl (2S)-2-chlorobutanedioate
CID 45116938
diethyl 2-(2,2-dichloroacetyl)propanedioate
CID 170782101
2-chloro-3-ethoxy-3-oxopropan-1-olate
CID 58236158
ethyl 3,3-diamino-2,3-dichloropropanoate
CID 56975064
3-chloro-4-ethoxy-4-oxobutanoic acid
CID 23366083
propyl 2-chloro-3-methylbutanoate
CID 139690083

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R)-2,3-dichlorobutanedioate?
The IUPAC name of diethyl (2S,3R)-2,3-dichlorobutanedioate (CID 13402517) is diethyl (2S,3R)-2,3-dichlorobutanedioate.
What is the SMILES notation for diethyl (2S,3R)-2,3-dichlorobutanedioate?
The canonical SMILES for diethyl (2S,3R)-2,3-dichlorobutanedioate is CCOC(=O)[C@@H](Cl)[C@@H](Cl)C(=O)OCC.
What is the InChIKey of diethyl (2S,3R)-2,3-dichlorobutanedioate?
The InChIKey is PBGMSGHICSEALQ-OLQVQODUSA-N. The full InChI is InChI=1S/C8H12Cl2O4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6H,3-4H2,1-2H3/t5-,6+.
What are the key properties of diethyl (2S,3R)-2,3-dichlorobutanedioate?
diethyl (2S,3R)-2,3-dichlorobutanedioate has a molecular weight of 243.09 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R)-2,3-dichlorobutanedioate is sourced from PubChem (CID 13402517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).