ethyl (E)-4-acetyloxy-3-aminobut-2-enoate

C8H13NO4 — CID 13374842

IUPACethyl (E)-4-acetyloxy-3-aminobut-2-enoate
SMILESCCOC(=O)/C=C(/N)COC(C)=O
InChIInChI=1S/C8H13NO4/c1-3-12-8(11)4-7(9)5-13-6(2)10/h4H,3,5,9H2,1-2H3/b7-4+
InChIKeyAOKGPWIRRWBVRG-QPJJXVBHSA-N
MW187.19 g/mol
LogP-0.04
Rot. Bonds4

About ethyl (E)-4-acetyloxy-3-aminobut-2-enoate

ethyl (E)-4-acetyloxy-3-aminobut-2-enoate (PubChem CID 13374842) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl (E)-4-acetyloxy-3-aminobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-acetyloxy-3-aminobut-2-enoate
PubChem CID13374842
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl (E)-4-acetyloxy-3-aminobut-2-enoate
SMILESCCOC(=O)/C=C(/N)COC(C)=O
InChIInChI=1S/C8H13NO4/c1-3-12-8(11)4-7(9)5-13-6(2)10/h4H,3,5,9H2,1-2H3/b7-4+
InChIKeyAOKGPWIRRWBVRG-QPJJXVBHSA-N
XLogP-0.04
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.04
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

ethyl (Z)-3-amino-4-methoxybut-2-enoate
CID 45122131
(Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 125477792
ethyl 4-acetyloxy-3-(methylamino)but-2-enoate
CID 173442900
ethyl (E)-3-aminohex-2-enoate
CID 10986503
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate
CID 135037044
ethyl (Z)-3-amino-4-cyclopentylbut-2-enoate
CID 118440779
ethyl 3-carbamoyl-4-oxopent-2-enoate
CID 76529992
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-acetyloxy-3-aminobut-2-enoate?
The IUPAC name of ethyl (E)-4-acetyloxy-3-aminobut-2-enoate (CID 13374842) is ethyl (E)-4-acetyloxy-3-aminobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-acetyloxy-3-aminobut-2-enoate?
The canonical SMILES for ethyl (E)-4-acetyloxy-3-aminobut-2-enoate is CCOC(=O)/C=C(/N)COC(C)=O.
What is the InChIKey of ethyl (E)-4-acetyloxy-3-aminobut-2-enoate?
The InChIKey is AOKGPWIRRWBVRG-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-12-8(11)4-7(9)5-13-6(2)10/h4H,3,5,9H2,1-2H3/b7-4+.
What are the key properties of ethyl (E)-4-acetyloxy-3-aminobut-2-enoate?
ethyl (E)-4-acetyloxy-3-aminobut-2-enoate has a molecular weight of 187.19 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-acetyloxy-3-aminobut-2-enoate is sourced from PubChem (CID 13374842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).