ethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride

C7H14ClNO2 — CID 146155677

IUPACethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride
SMILESCCOC(=O)/C=C(\C)CN.Cl
InChIInChI=1S/C7H13NO2.ClH/c1-3-10-7(9)4-6(2)5-8;/h4H,3,5,8H2,1-2H3;1H/b6-4+;
InChIKeyROTWYEXBRIVLKZ-CVDVRWGVSA-N
MW179.65 g/mol
LogP0.88
Rot. Bonds3

About ethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride

ethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride (PubChem CID 146155677) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is ethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride
PubChem CID146155677
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Nameethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride
SMILESCCOC(=O)/C=C(\C)CN.Cl
InChIInChI=1S/C7H13NO2.ClH/c1-3-10-7(9)4-6(2)5-8;/h4H,3,5,8H2,1-2H3;1H/b6-4+;
InChIKeyROTWYEXBRIVLKZ-CVDVRWGVSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-amino-3-methylbut-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

Related Compounds

methyl (2E)-4-amino-3-methylbut-2-enoate hydrochloride
CID 87219486
methyl (2E)-4-amino-2-methylbut-2-enoate hydrochloride
CID 137951601
Dimethyl aminoethyl acrylate
CID 18332238
[(E)-4-aminobut-2-enyl] acetate
CID 57436598
Ethyl 4-amino-3-methylbut-2-enoate
CID 13633421
Methyl 4-amino-2-methylbut-2-enoate
CID 55288906
Methyl 4-amino-3-methylbut-2-enoate
CID 87219487
Ethyl aminomethyl-crotonate
CID 129804263
4-Amino-but-2-enoic acid ethyl ester
CID 13082847
Methyl 4-aminobut-2-enoate hydrochloride
CID 14131809
2-aminoethyl (E)-2-methylbut-2-enoate
CID 22672257
Ethyl 4-amino-2-butenoate
CID 53413332

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride?
The IUPAC name of ethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride (CID 146155677) is ethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride.
What is the SMILES notation for ethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride?
The canonical SMILES for ethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride is CCOC(=O)/C=C(\C)CN.Cl.
What is the InChIKey of ethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride?
The InChIKey is ROTWYEXBRIVLKZ-CVDVRWGVSA-N. The full InChI is InChI=1S/C7H13NO2.ClH/c1-3-10-7(9)4-6(2)5-8;/h4H,3,5,8H2,1-2H3;1H/b6-4+;.
What are the key properties of ethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride?
ethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride has a molecular weight of 179.65 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride is sourced from PubChem (CID 146155677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).