4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate

C14H23NO5 — CID 126492245

IUPAC4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCCN(C)C(=O)C(C)(C)C
InChIInChI=1S/C14H23NO5/c1-6-19-11(16)7-8-12(17)20-10-9-15(5)13(18)14(2,3)4/h7-8H,6,9-10H2,1-5H3/b8-7+
InChIKeyLZWYIRHOQVIRMS-BQYQJAHWSA-N
MW285.34 g/mol
LogP1.15
Rot. Bonds6

About 4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate

4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 126492245) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID126492245
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCCN(C)C(=O)C(C)(C)C
InChIInChI=1S/C14H23NO5/c1-6-19-11(16)7-8-12(17)20-10-9-15(5)13(18)14(2,3)4/h7-8H,6,9-10H2,1-5H3/b8-7+
InChIKeyLZWYIRHOQVIRMS-BQYQJAHWSA-N
XLogP1.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate with MolForge

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
N-(2-butoxyethyl)-N,2,2-trimethylpropanamide
CID 88916539
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate
CID 101082824
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
CID 87309385
CID 87309385
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate (CID 126492245) is 4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCCN(C)C(=O)C(C)(C)C.
What is the InChIKey of 4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is LZWYIRHOQVIRMS-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H23NO5/c1-6-19-11(16)7-8-12(17)20-10-9-15(5)13(18)14(2,3)4/h7-8H,6,9-10H2,1-5H3/b8-7+.
What are the key properties of 4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 285.34 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 126492245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).