ethyl (E)-4-aminopent-2-enoate;hydrochloride

C7H14ClNO2 — CID 170914122

IUPACethyl (E)-4-aminopent-2-enoate;hydrochloride
SMILESCCOC(=O)/C=C/C(C)N.Cl
InChIInChI=1S/C7H13NO2.ClH/c1-3-10-7(9)5-4-6(2)8;/h4-6H,3,8H2,1-2H3;1H/b5-4+;
InChIKeyGDNASCFXQDIFHR-FXRZFVDSSA-N
MW179.65 g/mol
LogP0.87
Rot. Bonds3

About ethyl (E)-4-aminopent-2-enoate;hydrochloride

ethyl (E)-4-aminopent-2-enoate;hydrochloride (PubChem CID 170914122) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is ethyl (E)-4-aminopent-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl (E)-4-aminopent-2-enoate;hydrochloride
PubChem CID170914122
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Nameethyl (E)-4-aminopent-2-enoate;hydrochloride
SMILESCCOC(=O)/C=C/C(C)N.Cl
InChIInChI=1S/C7H13NO2.ClH/c1-3-10-7(9)5-4-6(2)8;/h4-6H,3,8H2,1-2H3;1H/b5-4+;
InChIKeyGDNASCFXQDIFHR-FXRZFVDSSA-N
XLogP0.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 50.87
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 (E)-4-aminopent-2-enoate;hydrochloride?
The IUPAC name of ethyl (E)-4-aminopent-2-enoate;hydrochloride (CID 170914122) is ethyl (E)-4-aminopent-2-enoate;hydrochloride.
What is the SMILES notation for ethyl (E)-4-aminopent-2-enoate;hydrochloride?
The canonical SMILES for ethyl (E)-4-aminopent-2-enoate;hydrochloride is CCOC(=O)/C=C/C(C)N.Cl.
What is the InChIKey of ethyl (E)-4-aminopent-2-enoate;hydrochloride?
The InChIKey is GDNASCFXQDIFHR-FXRZFVDSSA-N. The full InChI is InChI=1S/C7H13NO2.ClH/c1-3-10-7(9)5-4-6(2)8;/h4-6H,3,8H2,1-2H3;1H/b5-4+;.
What are the key properties of ethyl (E)-4-aminopent-2-enoate;hydrochloride?
ethyl (E)-4-aminopent-2-enoate;hydrochloride has a molecular weight of 179.65 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-aminopent-2-enoate;hydrochloride is sourced from PubChem (CID 170914122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).