tert-butyl (2S)-2-methyl-3-oxopropanoate

C8H14O3 — CID 58446027

IUPACtert-butyl (2S)-2-methyl-3-oxopropanoate
SMILESC[C@@H](C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H14O3/c1-6(5-9)7(10)11-8(2,3)4/h5-6H,1-4H3/t6-/m0/s1
InChIKeyROEQYBALNIBAMD-LURJTMIESA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds2

About tert-butyl (2S)-2-methyl-3-oxopropanoate

tert-butyl (2S)-2-methyl-3-oxopropanoate (PubChem CID 58446027) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-3-oxopropanoate
PubChem CID58446027
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nametert-butyl (2S)-2-methyl-3-oxopropanoate
SMILESC[C@@H](C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H14O3/c1-6(5-9)7(10)11-8(2,3)4/h5-6H,1-4H3/t6-/m0/s1
InChIKeyROEQYBALNIBAMD-LURJTMIESA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-hydroxy-2,3,4-trimethylpentanoate
CID 66337083
tert-butyl (2S)-2-bromopropanoate
CID 12882378
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
tert-butyl (2S)-2-[formyl(hydroxy)amino]propanoate
CID 88706871
[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]-[2-[(2-methylpropan-2-yl)oxy]ethyl]-oxidophosphanium
CID 141424798
tert-butyl 3,3-diamino-2-methylpropanoate
CID 18761797
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium
CID 7009962
ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061152

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-3-oxopropanoate?
The IUPAC name of tert-butyl (2S)-2-methyl-3-oxopropanoate (CID 58446027) is tert-butyl (2S)-2-methyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-3-oxopropanoate?
The canonical SMILES for tert-butyl (2S)-2-methyl-3-oxopropanoate is C[C@@H](C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-3-oxopropanoate?
The InChIKey is ROEQYBALNIBAMD-LURJTMIESA-N. The full InChI is InChI=1S/C8H14O3/c1-6(5-9)7(10)11-8(2,3)4/h5-6H,1-4H3/t6-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-3-oxopropanoate?
tert-butyl (2S)-2-methyl-3-oxopropanoate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 58446027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).