ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride

C6H12ClNO2 — CID 87649349

IUPACethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride
SMILESCCOC(=O)/C(C)=C/N.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-3-9-6(8)5(2)4-7;/h4H,3,7H2,1-2H3;1H/b5-4+;
InChIKeyGPKZQXHBOWSKKO-FXRZFVDSSA-N
MW165.62 g/mol
LogP0.83
Rot. Bonds2

About ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride

ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride (PubChem CID 87649349) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride
PubChem CID87649349
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Nameethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride
SMILESCCOC(=O)/C(C)=C/N.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-3-9-6(8)5(2)4-7;/h4H,3,7H2,1-2H3;1H/b5-4+;
InChIKeyGPKZQXHBOWSKKO-FXRZFVDSSA-N
XLogP0.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride?
The IUPAC name of ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride (CID 87649349) is ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride.
What is the SMILES notation for ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride?
The canonical SMILES for ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride is CCOC(=O)/C(C)=C/N.Cl.
What is the InChIKey of ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride?
The InChIKey is GPKZQXHBOWSKKO-FXRZFVDSSA-N. The full InChI is InChI=1S/C6H11NO2.ClH/c1-3-9-6(8)5(2)4-7;/h4H,3,7H2,1-2H3;1H/b5-4+;.
What are the key properties of ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride?
ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride has a molecular weight of 165.62 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-methylprop-2-enoate;hydrochloride is sourced from PubChem (CID 87649349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).