tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate

C26H32N6O8 — CID 160890447

IUPACtert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CON)c1.CC(C)(C)OC(=O)n1cnc(CON2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H17N3O5.C9H15N3O3/c1-17(2,3)25-16(23)19-8-11(18-10-19)9-24-20-14(21)12-6-4-5-7-13(12)15(20)22;1-9(2,3)15-8(13)12-4-7(5-14-10)11-6-12/h4-8,10H,9H2,1-3H3;4,6H,5,10H2,1-3H3
InChIKeySOEVSUKQOWAJRW-UHFFFAOYSA-N
MW556.58 g/mol
LogP3.45
Rot. Bonds5

About tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate

tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate (PubChem CID 160890447) has the molecular formula C26H32N6O8 and a molecular weight of 556.58 g/mol. Its IUPAC name is tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate
PubChem CID160890447
Molecular FormulaC26H32N6O8
Molecular Weight556.58 g/mol
Exact Mass556.23
IUPAC Nametert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CON)c1.CC(C)(C)OC(=O)n1cnc(CON2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H17N3O5.C9H15N3O3/c1-17(2,3)25-16(23)19-8-11(18-10-19)9-24-20-14(21)12-6-4-5-7-13(12)15(20)22;1-9(2,3)15-8(13)12-4-7(5-14-10)11-6-12/h4-8,10H,9H2,1-3H3;4,6H,5,10H2,1-3H3
InChIKeySOEVSUKQOWAJRW-UHFFFAOYSA-N
XLogP3.45
TPSA170.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate (CID 160890447) is tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(CON)c1.CC(C)(C)OC(=O)n1cnc(CON2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate?
The InChIKey is SOEVSUKQOWAJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5.C9H15N3O3/c1-17(2,3)25-16(23)19-8-11(18-10-19)9-24-20-14(21)12-6-4-5-7-13(12)15(20)22;1-9(2,3)15-8(13)12-4-7(5-14-10)11-6-12/h4-8,10H,9H2,1-3H3;4,6H,5,10H2,1-3H3.
What are the key properties of tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate?
tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate has a molecular weight of 556.58 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate is sourced from PubChem (CID 160890447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).