ethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate

C12H20N2O5 — CID 173494038

IUPACethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate
SMILESCCOC(=O)/C=C/ON=C(N)C1(OCCO)CCC1
InChIInChI=1S/C12H20N2O5/c1-2-17-10(16)4-8-19-14-11(13)12(5-3-6-12)18-9-7-15/h4,8,15H,2-3,5-7,9H2,1H3,(H2,13,14)/b8-4+
InChIKeyHCRIFRDIALBBAI-XBXARRHUSA-N
MW272.30 g/mol
LogP0.28
Rot. Bonds8

About ethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate

ethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate (PubChem CID 173494038) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate
PubChem CID173494038
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Nameethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate
SMILESCCOC(=O)/C=C/ON=C(N)C1(OCCO)CCC1
InChIInChI=1S/C12H20N2O5/c1-2-17-10(16)4-8-19-14-11(13)12(5-3-6-12)18-9-7-15/h4,8,15H,2-3,5-7,9H2,1H3,(H2,13,14)/b8-4+
InChIKeyHCRIFRDIALBBAI-XBXARRHUSA-N
XLogP0.28
TPSA103.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 ethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate?
The IUPAC name of ethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate (CID 173494038) is ethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate is CCOC(=O)/C=C/ON=C(N)C1(OCCO)CCC1.
What is the InChIKey of ethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate?
The InChIKey is HCRIFRDIALBBAI-XBXARRHUSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-2-17-10(16)4-8-19-14-11(13)12(5-3-6-12)18-9-7-15/h4,8,15H,2-3,5-7,9H2,1H3,(H2,13,14)/b8-4+.
What are the key properties of ethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate?
ethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[amino-[1-(2-hydroxyethoxy)cyclobutyl]methylidene]amino]oxyprop-2-enoate is sourced from PubChem (CID 173494038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).