tert-butyl (E)-4-aminooxybut-2-enoate

C8H15NO3 — CID 19790226

IUPACtert-butyl (E)-4-aminooxybut-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CON
InChIInChI=1S/C8H15NO3/c1-8(2,3)12-7(10)5-4-6-11-9/h4-5H,6,9H2,1-3H3/b5-4+
InChIKeyJZEUUHHCDJBOBQ-SNAWJCMRSA-N
MW173.21 g/mol
LogP0.77
Rot. Bonds3

About tert-butyl (E)-4-aminooxybut-2-enoate

tert-butyl (E)-4-aminooxybut-2-enoate (PubChem CID 19790226) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is tert-butyl (E)-4-aminooxybut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-aminooxybut-2-enoate
PubChem CID19790226
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nametert-butyl (E)-4-aminooxybut-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CON
InChIInChI=1S/C8H15NO3/c1-8(2,3)12-7(10)5-4-6-11-9/h4-5H,6,9H2,1-3H3/b5-4+
InChIKeyJZEUUHHCDJBOBQ-SNAWJCMRSA-N
XLogP0.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 (E)-4-aminooxybut-2-enoate?
The IUPAC name of tert-butyl (E)-4-aminooxybut-2-enoate (CID 19790226) is tert-butyl (E)-4-aminooxybut-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-aminooxybut-2-enoate?
The canonical SMILES for tert-butyl (E)-4-aminooxybut-2-enoate is CC(C)(C)OC(=O)/C=C/CON.
What is the InChIKey of tert-butyl (E)-4-aminooxybut-2-enoate?
The InChIKey is JZEUUHHCDJBOBQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H15NO3/c1-8(2,3)12-7(10)5-4-6-11-9/h4-5H,6,9H2,1-3H3/b5-4+.
What are the key properties of tert-butyl (E)-4-aminooxybut-2-enoate?
tert-butyl (E)-4-aminooxybut-2-enoate has a molecular weight of 173.21 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-aminooxybut-2-enoate is sourced from PubChem (CID 19790226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).