methyl 2-acetamido-2-methyl-3-oxobutanoate

C8H13NO4 — CID 87370623

IUPACmethyl 2-acetamido-2-methyl-3-oxobutanoate
SMILESCOC(=O)C(C)(NC(C)=O)C(C)=O
InChIInChI=1S/C8H13NO4/c1-5(10)8(3,7(12)13-4)9-6(2)11/h1-4H3,(H,9,11)
InChIKeyVWDHCVOFGKBMIG-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.36
Rot. Bonds3

About methyl 2-acetamido-2-methyl-3-oxobutanoate

methyl 2-acetamido-2-methyl-3-oxobutanoate (PubChem CID 87370623) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl 2-acetamido-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-2-methyl-3-oxobutanoate
PubChem CID87370623
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl 2-acetamido-2-methyl-3-oxobutanoate
SMILESCOC(=O)C(C)(NC(C)=O)C(C)=O
InChIInChI=1S/C8H13NO4/c1-5(10)8(3,7(12)13-4)9-6(2)11/h1-4H3,(H,9,11)
InChIKeyVWDHCVOFGKBMIG-UHFFFAOYSA-N
XLogP-0.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-acetamido-2,2,3-trimethylbutanoate
CID 21299733
dimethyl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 151999350
methyl 2-acetyl-2-hydroxy-3-oxobutanoate
CID 59771908
methyl (2S,3S)-2-acetamido-3-hydroxy-2,4-dimethylpentanoate
CID 11424486
methyl 2-acetamido-2,4-dimethylpentanoate
CID 24978228
methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
N-[2-(dimethyl-λ3-iodanyl)propan-2-yl]acetamide
CID 163825118
methyl (2R)-3-acetamido-2-hydroxy-3-methylbutanoate
CID 102460935
dimethyl 2-acetyloxy-2-methylpropanedioate
CID 87273644
methyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 12696477
dimethyl 2-iodo-2-methylpropanedioate
CID 23080719
tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate
CID 131859102

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-2-methyl-3-oxobutanoate?
The IUPAC name of methyl 2-acetamido-2-methyl-3-oxobutanoate (CID 87370623) is methyl 2-acetamido-2-methyl-3-oxobutanoate.
What is the SMILES notation for methyl 2-acetamido-2-methyl-3-oxobutanoate?
The canonical SMILES for methyl 2-acetamido-2-methyl-3-oxobutanoate is COC(=O)C(C)(NC(C)=O)C(C)=O.
What is the InChIKey of methyl 2-acetamido-2-methyl-3-oxobutanoate?
The InChIKey is VWDHCVOFGKBMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(10)8(3,7(12)13-4)9-6(2)11/h1-4H3,(H,9,11).
What are the key properties of methyl 2-acetamido-2-methyl-3-oxobutanoate?
methyl 2-acetamido-2-methyl-3-oxobutanoate has a molecular weight of 187.19 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-2-methyl-3-oxobutanoate is sourced from PubChem (CID 87370623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).