N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide

C8H15NO3 — CID 134985782

IUPACN-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide
SMILESCOC(=O)/C(C)=[N+](/[O-])C(C)(C)C
InChIInChI=1S/C8H15NO3/c1-6(7(10)12-5)9(11)8(2,3)4/h1-5H3/b9-6+
InChIKeyXOBPMTFIBJWYLJ-RMKNXTFCSA-N
MW173.21 g/mol
LogP0.93
Rot. Bonds1

About N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide

N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide (PubChem CID 134985782) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide
PubChem CID134985782
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC NameN-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide
SMILESCOC(=O)/C(C)=[N+](/[O-])C(C)(C)C
InChIInChI=1S/C8H15NO3/c1-6(7(10)12-5)9(11)8(2,3)4/h1-5H3/b9-6+
InChIKeyXOBPMTFIBJWYLJ-RMKNXTFCSA-N
XLogP0.93
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide
CID 134985693
Ethyl 2-tert-butyliminopropanoate
CID 57049587
1-methoxy-N-methyl-1-oxopropan-2-imine oxide
CID 11116100

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide?
The IUPAC name of N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide (CID 134985782) is N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide.
What is the SMILES notation for N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide?
The canonical SMILES for N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide is COC(=O)/C(C)=[N+](/[O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide?
The InChIKey is XOBPMTFIBJWYLJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(7(10)12-5)9(11)8(2,3)4/h1-5H3/b9-6+.
What are the key properties of N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide?
N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide has a molecular weight of 173.21 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-methoxy-1-oxopropan-2-imine oxide is sourced from PubChem (CID 134985782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).