ethyl 4-aminopent-2-enoate

C7H13NO2 — CID 575042

IUPACethyl 4-aminopent-2-enoate
SMILESCCOC(=O)C=CC(C)N
InChIInChI=1S/C7H13NO2/c1-3-10-7(9)5-4-6(2)8/h4-6H,3,8H2,1-2H3
InChIKeyLVQXQSJXFIEHAZ-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.45
Rot. Bonds3

About ethyl 4-aminopent-2-enoate

ethyl 4-aminopent-2-enoate (PubChem CID 575042) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is ethyl 4-aminopent-2-enoate.

Molecular Properties

Compound Nameethyl 4-aminopent-2-enoate
PubChem CID575042
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Nameethyl 4-aminopent-2-enoate
SMILESCCOC(=O)C=CC(C)N
InChIInChI=1S/C7H13NO2/c1-3-10-7(9)5-4-6(2)8/h4-6H,3,8H2,1-2H3
InChIKeyLVQXQSJXFIEHAZ-UHFFFAOYSA-N
XLogP0.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.45
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 ethyl 4-aminopent-2-enoate?
The IUPAC name of ethyl 4-aminopent-2-enoate (CID 575042) is ethyl 4-aminopent-2-enoate.
What is the SMILES notation for ethyl 4-aminopent-2-enoate?
The canonical SMILES for ethyl 4-aminopent-2-enoate is CCOC(=O)C=CC(C)N.
What is the InChIKey of ethyl 4-aminopent-2-enoate?
The InChIKey is LVQXQSJXFIEHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-10-7(9)5-4-6(2)8/h4-6H,3,8H2,1-2H3.
What are the key properties of ethyl 4-aminopent-2-enoate?
ethyl 4-aminopent-2-enoate has a molecular weight of 143.19 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-aminopent-2-enoate is sourced from PubChem (CID 575042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).