2-aminoethyl (E)-but-2-enoate

C6H11NO2 — CID 55284424

IUPAC2-aminoethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCN
InChIInChI=1S/C6H11NO2/c1-2-3-6(8)9-5-4-7/h2-3H,4-5,7H2,1H3/b3-2+
InChIKeySUDQTWSWLBEBLL-NSCUHMNNSA-N
MW129.16 g/mol
LogP0.06
Rot. Bonds3

About 2-aminoethyl (E)-but-2-enoate

2-aminoethyl (E)-but-2-enoate (PubChem CID 55284424) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 2-aminoethyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-aminoethyl (E)-but-2-enoate
PubChem CID55284424
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name2-aminoethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCN
InChIInChI=1S/C6H11NO2/c1-2-3-6(8)9-5-4-7/h2-3H,4-5,7H2,1H3/b3-2+
InChIKeySUDQTWSWLBEBLL-NSCUHMNNSA-N
XLogP0.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 2-aminoethyl (E)-but-2-enoate?
The IUPAC name of 2-aminoethyl (E)-but-2-enoate (CID 55284424) is 2-aminoethyl (E)-but-2-enoate.
What is the SMILES notation for 2-aminoethyl (E)-but-2-enoate?
The canonical SMILES for 2-aminoethyl (E)-but-2-enoate is C/C=C/C(=O)OCCN.
What is the InChIKey of 2-aminoethyl (E)-but-2-enoate?
The InChIKey is SUDQTWSWLBEBLL-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-3-6(8)9-5-4-7/h2-3H,4-5,7H2,1H3/b3-2+.
What are the key properties of 2-aminoethyl (E)-but-2-enoate?
2-aminoethyl (E)-but-2-enoate has a molecular weight of 129.16 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl (E)-but-2-enoate is sourced from PubChem (CID 55284424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).