methyl (E)-4-amino-2-methylbut-2-enoate

C6H11NO2 — CID 55288906

IUPACmethyl (E)-4-amino-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CN
InChIInChI=1S/C6H11NO2/c1-5(3-4-7)6(8)9-2/h3H,4,7H2,1-2H3/b5-3+
InChIKeyVOUQXKFPLUQLQW-HWKANZROSA-N
MW129.16 g/mol
LogP0.06
Rot. Bonds2

About methyl (E)-4-amino-2-methylbut-2-enoate

methyl (E)-4-amino-2-methylbut-2-enoate (PubChem CID 55288906) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is methyl (E)-4-amino-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-amino-2-methylbut-2-enoate
PubChem CID55288906
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namemethyl (E)-4-amino-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CN
InChIInChI=1S/C6H11NO2/c1-5(3-4-7)6(8)9-2/h3H,4,7H2,1-2H3/b5-3+
InChIKeyVOUQXKFPLUQLQW-HWKANZROSA-N
XLogP0.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.06
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-amino-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-amino-2-methylbut-2-enoate (CID 55288906) is methyl (E)-4-amino-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-amino-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-amino-2-methylbut-2-enoate is COC(=O)/C(C)=C/CN.
What is the InChIKey of methyl (E)-4-amino-2-methylbut-2-enoate?
The InChIKey is VOUQXKFPLUQLQW-HWKANZROSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5(3-4-7)6(8)9-2/h3H,4,7H2,1-2H3/b5-3+.
What are the key properties of methyl (E)-4-amino-2-methylbut-2-enoate?
methyl (E)-4-amino-2-methylbut-2-enoate has a molecular weight of 129.16 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-amino-2-methylbut-2-enoate is sourced from PubChem (CID 55288906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).