diethyl (E)-2-(2-aminoethoxy)but-2-enedioate

C10H17NO5 — CID 140999898

IUPACdiethyl (E)-2-(2-aminoethoxy)but-2-enedioate
SMILESCCOC(=O)/C=C(/OCCN)C(=O)OCC
InChIInChI=1S/C10H17NO5/c1-3-14-9(12)7-8(16-6-5-11)10(13)15-4-2/h7H,3-6,11H2,1-2H3/b8-7+
InChIKeyPPKMRVNGKXFPPR-BQYQJAHWSA-N
MW231.25 g/mol
LogP-0.03
Rot. Bonds7

About diethyl (E)-2-(2-aminoethoxy)but-2-enedioate

diethyl (E)-2-(2-aminoethoxy)but-2-enedioate (PubChem CID 140999898) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is diethyl (E)-2-(2-aminoethoxy)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(2-aminoethoxy)but-2-enedioate
PubChem CID140999898
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Namediethyl (E)-2-(2-aminoethoxy)but-2-enedioate
SMILESCCOC(=O)/C=C(/OCCN)C(=O)OCC
InChIInChI=1S/C10H17NO5/c1-3-14-9(12)7-8(16-6-5-11)10(13)15-4-2/h7H,3-6,11H2,1-2H3/b8-7+
InChIKeyPPKMRVNGKXFPPR-BQYQJAHWSA-N
XLogP-0.03
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-(2-aminoethoxy)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(2-aminoethoxy)but-2-enedioate (CID 140999898) is diethyl (E)-2-(2-aminoethoxy)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(2-aminoethoxy)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(2-aminoethoxy)but-2-enedioate is CCOC(=O)/C=C(/OCCN)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-(2-aminoethoxy)but-2-enedioate?
The InChIKey is PPKMRVNGKXFPPR-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H17NO5/c1-3-14-9(12)7-8(16-6-5-11)10(13)15-4-2/h7H,3-6,11H2,1-2H3/b8-7+.
What are the key properties of diethyl (E)-2-(2-aminoethoxy)but-2-enedioate?
diethyl (E)-2-(2-aminoethoxy)but-2-enedioate has a molecular weight of 231.25 g/mol, XLogP of -0.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(2-aminoethoxy)but-2-enedioate is sourced from PubChem (CID 140999898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).