methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate

C7H11ClO3 — CID 131844171

IUPACmethyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)[C@@H](C)C(=O)Cl
InChIInChI=1S/C7H11ClO3/c1-4(6(8)9)5(2)7(10)11-3/h4-5H,1-3H3/t4-,5+/m1/s1
InChIKeyOBTUEJCQUKCPHM-UHNVWZDZSA-N
MW178.61 g/mol
LogP1.20
Rot. Bonds3

About methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate

methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate (PubChem CID 131844171) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate
PubChem CID131844171
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Namemethyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)[C@@H](C)C(=O)Cl
InChIInChI=1S/C7H11ClO3/c1-4(6(8)9)5(2)7(10)11-3/h4-5H,1-3H3/t4-,5+/m1/s1
InChIKeyOBTUEJCQUKCPHM-UHNVWZDZSA-N
XLogP1.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate 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

(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
1-O-(2-hydroxypropyl) 4-O-methyl 2,3-dimethylbutanedioate
CID 155641970
methyl 2-chloropropanoate;stannane
CID 173428193
methyl 2-methyl-3-trimethylstannylbutanoate
CID 13445997
2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 66039301
methyl 2-methylpropanoate;titanium
CID 174633551
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-aminopropanoate
CID 159707893
methyl (2S,3R)-2,3-dimethylpent-4-enoate
CID 13148875
dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione
CID 158182457

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate?
The IUPAC name of methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate (CID 131844171) is methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate?
The canonical SMILES for methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate is COC(=O)[C@@H](C)[C@@H](C)C(=O)Cl.
What is the InChIKey of methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate?
The InChIKey is OBTUEJCQUKCPHM-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-4(6(8)9)5(2)7(10)11-3/h4-5H,1-3H3/t4-,5+/m1/s1.
What are the key properties of methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate?
methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate has a molecular weight of 178.61 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 131844171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).