tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate

C9H15N3O3 — CID 154825082

IUPACtert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate
SMILESC[C@H](C(=O)OC(C)(C)C)C(=O)C(N)=[N+]=[N-]
InChIInChI=1S/C9H15N3O3/c1-5(6(13)7(10)12-11)8(14)15-9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1
InChIKeyIUKZKTJRXLQFST-YFKPBYRVSA-N
MW213.24 g/mol
LogP0.12
Rot. Bonds3

About tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate

tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate (PubChem CID 154825082) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate
PubChem CID154825082
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Nametert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate
SMILESC[C@H](C(=O)OC(C)(C)C)C(=O)C(N)=[N+]=[N-]
InChIInChI=1S/C9H15N3O3/c1-5(6(13)7(10)12-11)8(14)15-9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1
InChIKeyIUKZKTJRXLQFST-YFKPBYRVSA-N
XLogP0.12
TPSA105.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate
CID 88515400
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
tert-butyl 2-methyl-3-oxopentanoate
CID 11412794
tert-butyl (2R,3S)-3-azido-2-hydroxybutanoate
CID 10655692
tert-butyl (2S)-2-(2-diazohydrazinyl)propanoate
CID 21122078
tert-butyl (2S)-2-bromopropanoate
CID 12882378
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl 2-(methylideneamino)propanoate
CID 53443512
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate?
The IUPAC name of tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate (CID 154825082) is tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate is C[C@H](C(=O)OC(C)(C)C)C(=O)C(N)=[N+]=[N-].
What is the InChIKey of tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate?
The InChIKey is IUKZKTJRXLQFST-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-5(6(13)7(10)12-11)8(14)15-9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1.
What are the key properties of tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate?
tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate has a molecular weight of 213.24 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate is sourced from PubChem (CID 154825082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).