ethyl 4-acetyloxy-3-(methylamino)but-2-enoate

C9H15NO4 — CID 173442900

IUPACethyl 4-acetyloxy-3-(methylamino)but-2-enoate
SMILESCCOC(=O)C=C(COC(C)=O)NC
InChIInChI=1S/C9H15NO4/c1-4-13-9(12)5-8(10-3)6-14-7(2)11/h5,10H,4,6H2,1-3H3
InChIKeyLUTBCEUUKHFYAV-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.22
Rot. Bonds5

About ethyl 4-acetyloxy-3-(methylamino)but-2-enoate

ethyl 4-acetyloxy-3-(methylamino)but-2-enoate (PubChem CID 173442900) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl 4-acetyloxy-3-(methylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-3-(methylamino)but-2-enoate
PubChem CID173442900
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl 4-acetyloxy-3-(methylamino)but-2-enoate
SMILESCCOC(=O)C=C(COC(C)=O)NC
InChIInChI=1S/C9H15NO4/c1-4-13-9(12)5-8(10-3)6-14-7(2)11/h5,10H,4,6H2,1-3H3
InChIKeyLUTBCEUUKHFYAV-UHFFFAOYSA-N
XLogP0.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (Z)-3-(methylamino)pent-2-enedioate
CID 5372676
ethyl (E)-4-acetyloxy-3-aminobut-2-enoate
CID 13374842
(Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 125477792
ethyl (Z)-3-acetamidohex-2-enoate
CID 10726666
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate
CID 135037044
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-3-(methylamino)but-2-enoate?
The IUPAC name of ethyl 4-acetyloxy-3-(methylamino)but-2-enoate (CID 173442900) is ethyl 4-acetyloxy-3-(methylamino)but-2-enoate.
What is the SMILES notation for ethyl 4-acetyloxy-3-(methylamino)but-2-enoate?
The canonical SMILES for ethyl 4-acetyloxy-3-(methylamino)but-2-enoate is CCOC(=O)C=C(COC(C)=O)NC.
What is the InChIKey of ethyl 4-acetyloxy-3-(methylamino)but-2-enoate?
The InChIKey is LUTBCEUUKHFYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-13-9(12)5-8(10-3)6-14-7(2)11/h5,10H,4,6H2,1-3H3.
What are the key properties of ethyl 4-acetyloxy-3-(methylamino)but-2-enoate?
ethyl 4-acetyloxy-3-(methylamino)but-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-3-(methylamino)but-2-enoate is sourced from PubChem (CID 173442900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).