methyl (E)-4-aminobut-2-enoate

C5H9NO2 — CID 14131808

IUPACmethyl (E)-4-aminobut-2-enoate
SMILESCOC(=O)/C=C/CN
InChIInChI=1S/C5H9NO2/c1-8-5(7)3-2-4-6/h2-3H,4,6H2,1H3/b3-2+
InChIKeyGLFAZZQWYRINJN-NSCUHMNNSA-N
MW115.13 g/mol
LogP-0.33
Rot. Bonds2

About methyl (E)-4-aminobut-2-enoate

methyl (E)-4-aminobut-2-enoate (PubChem CID 14131808) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is methyl (E)-4-aminobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-aminobut-2-enoate
PubChem CID14131808
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Namemethyl (E)-4-aminobut-2-enoate
SMILESCOC(=O)/C=C/CN
InChIInChI=1S/C5H9NO2/c1-8-5(7)3-2-4-6/h2-3H,4,6H2,1H3/b3-2+
InChIKeyGLFAZZQWYRINJN-NSCUHMNNSA-N
XLogP-0.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-aminobut-2-enoate?
The IUPAC name of methyl (E)-4-aminobut-2-enoate (CID 14131808) is methyl (E)-4-aminobut-2-enoate.
What is the SMILES notation for methyl (E)-4-aminobut-2-enoate?
The canonical SMILES for methyl (E)-4-aminobut-2-enoate is COC(=O)/C=C/CN.
What is the InChIKey of methyl (E)-4-aminobut-2-enoate?
The InChIKey is GLFAZZQWYRINJN-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H9NO2/c1-8-5(7)3-2-4-6/h2-3H,4,6H2,1H3/b3-2+.
What are the key properties of methyl (E)-4-aminobut-2-enoate?
methyl (E)-4-aminobut-2-enoate has a molecular weight of 115.13 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-aminobut-2-enoate is sourced from PubChem (CID 14131808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).