diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate

C16H26N2O7 — CID 86617179

IUPACdiethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate
SMILESCCOC(=O)/C=C(/ON=C(N)C1(OCCO)CCCC1)C(=O)OCC
InChIInChI=1S/C16H26N2O7/c1-3-22-13(20)11-12(14(21)23-4-2)25-18-15(17)16(24-10-9-19)7-5-6-8-16/h11,19H,3-10H2,1-2H3,(H2,17,18)/b12-11+
InChIKeyYHCXFLBVWGKVRB-VAWYXSNFSA-N
MW358.39 g/mol
LogP0.61
Rot. Bonds10

About diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate

diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate (PubChem CID 86617179) has the molecular formula C16H26N2O7 and a molecular weight of 358.39 g/mol. Its IUPAC name is diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate
PubChem CID86617179
Molecular FormulaC16H26N2O7
Molecular Weight358.39 g/mol
Exact Mass358.17
IUPAC Namediethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate
SMILESCCOC(=O)/C=C(/ON=C(N)C1(OCCO)CCCC1)C(=O)OCC
InChIInChI=1S/C16H26N2O7/c1-3-22-13(20)11-12(14(21)23-4-2)25-18-15(17)16(24-10-9-19)7-5-6-8-16/h11,19H,3-10H2,1-2H3,(H2,17,18)/b12-11+
InChIKeyYHCXFLBVWGKVRB-VAWYXSNFSA-N
XLogP0.61
TPSA129.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate?
The IUPAC name of diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate (CID 86617179) is diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate?
The canonical SMILES for diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate is CCOC(=O)/C=C(/ON=C(N)C1(OCCO)CCCC1)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate?
The InChIKey is YHCXFLBVWGKVRB-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H26N2O7/c1-3-22-13(20)11-12(14(21)23-4-2)25-18-15(17)16(24-10-9-19)7-5-6-8-16/h11,19H,3-10H2,1-2H3,(H2,17,18)/b12-11+.
What are the key properties of diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate?
diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate has a molecular weight of 358.39 g/mol, XLogP of 0.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate is sourced from PubChem (CID 86617179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).