tert-butyl (2E)-2-phenylmethoxyiminoacetate

C13H17NO3 — CID 11009921

IUPACtert-butyl (2E)-2-phenylmethoxyiminoacetate
SMILESCC(C)(C)OC(=O)/C=N/OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(15)9-14-16-10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3/b14-9+
InChIKeyVXYQBTBXSNVOGZ-NTEUORMPSA-N
MW235.28 g/mol
LogP2.53
Rot. Bonds4

About tert-butyl (2E)-2-phenylmethoxyiminoacetate

tert-butyl (2E)-2-phenylmethoxyiminoacetate (PubChem CID 11009921) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is tert-butyl (2E)-2-phenylmethoxyiminoacetate.

Molecular Properties

Compound Nametert-butyl (2E)-2-phenylmethoxyiminoacetate
PubChem CID11009921
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametert-butyl (2E)-2-phenylmethoxyiminoacetate
SMILESCC(C)(C)OC(=O)/C=N/OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(15)9-14-16-10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3/b14-9+
InChIKeyVXYQBTBXSNVOGZ-NTEUORMPSA-N
XLogP2.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-phenylmethoxyiminoacetate?
The IUPAC name of tert-butyl (2E)-2-phenylmethoxyiminoacetate (CID 11009921) is tert-butyl (2E)-2-phenylmethoxyiminoacetate.
What is the SMILES notation for tert-butyl (2E)-2-phenylmethoxyiminoacetate?
The canonical SMILES for tert-butyl (2E)-2-phenylmethoxyiminoacetate is CC(C)(C)OC(=O)/C=N/OCc1ccccc1.
What is the InChIKey of tert-butyl (2E)-2-phenylmethoxyiminoacetate?
The InChIKey is VXYQBTBXSNVOGZ-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)17-12(15)9-14-16-10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3/b14-9+.
What are the key properties of tert-butyl (2E)-2-phenylmethoxyiminoacetate?
tert-butyl (2E)-2-phenylmethoxyiminoacetate has a molecular weight of 235.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-phenylmethoxyiminoacetate is sourced from PubChem (CID 11009921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).