tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate

C11H19N3O4 — CID 12003568

IUPACtert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate
SMILESCOC(OC)c1cn(C(=O)OC(C)(C)C)c(N)n1
InChIInChI=1S/C11H19N3O4/c1-11(2,3)18-10(15)14-6-7(13-9(14)12)8(16-4)17-5/h6,8H,1-5H3,(H2,12,13)
InChIKeyLVXCSTRNZZHOOV-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.54
Rot. Bonds3

About tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate

tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate (PubChem CID 12003568) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate
PubChem CID12003568
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Nametert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate
SMILESCOC(OC)c1cn(C(=O)OC(C)(C)C)c(N)n1
InChIInChI=1S/C11H19N3O4/c1-11(2,3)18-10(15)14-6-7(13-9(14)12)8(16-4)17-5/h6,8H,1-5H3,(H2,12,13)
InChIKeyLVXCSTRNZZHOOV-UHFFFAOYSA-N
XLogP1.54
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate (CID 12003568) is tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate is COC(OC)c1cn(C(=O)OC(C)(C)C)c(N)n1.
What is the InChIKey of tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate?
The InChIKey is LVXCSTRNZZHOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-11(2,3)18-10(15)14-6-7(13-9(14)12)8(16-4)17-5/h6,8H,1-5H3,(H2,12,13).
What are the key properties of tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate?
tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate is sourced from PubChem (CID 12003568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).