methyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate

C9H11N3O4 — CID 20528392

IUPACmethyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate
SMILESCOC(=O)C(C=O)C(=O)C(N)c1ncc[nH]1
InChIInChI=1S/C9H11N3O4/c1-16-9(15)5(4-13)7(14)6(10)8-11-2-3-12-8/h2-6H,10H2,1H3,(H,11,12)
InChIKeyUCPDOGCGLZIUMF-UHFFFAOYSA-N
MW225.20 g/mol
LogP-1.03
Rot. Bonds5

About methyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate

methyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate (PubChem CID 20528392) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is methyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate
PubChem CID20528392
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Namemethyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate
SMILESCOC(=O)C(C=O)C(=O)C(N)c1ncc[nH]1
InChIInChI=1S/C9H11N3O4/c1-16-9(15)5(4-13)7(14)6(10)8-11-2-3-12-8/h2-6H,10H2,1H3,(H,11,12)
InChIKeyUCPDOGCGLZIUMF-UHFFFAOYSA-N
XLogP-1.03
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate?
The IUPAC name of methyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate (CID 20528392) is methyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate.
What is the SMILES notation for methyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate?
The canonical SMILES for methyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate is COC(=O)C(C=O)C(=O)C(N)c1ncc[nH]1.
What is the InChIKey of methyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate?
The InChIKey is UCPDOGCGLZIUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-16-9(15)5(4-13)7(14)6(10)8-11-2-3-12-8/h2-6H,10H2,1H3,(H,11,12).
What are the key properties of methyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate?
methyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate has a molecular weight of 225.20 g/mol, XLogP of -1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-formyl-4-(1H-imidazol-2-yl)-3-oxobutanoate is sourced from PubChem (CID 20528392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).