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

C6H12ClNO2 — CID 87219486

IUPACmethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride
SMILESCOC(=O)/C=C(\C)CN.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-5(4-7)3-6(8)9-2;/h3H,4,7H2,1-2H3;1H/b5-3+;
InChIKeyBWZXQJZZCYZRKU-WGCWOXMQSA-N
MW165.62 g/mol
LogP0.49
Rot. Bonds2

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

methyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride (PubChem CID 87219486) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is methyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride
PubChem CID87219486
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Namemethyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride
SMILESCOC(=O)/C=C(\C)CN.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-5(4-7)3-6(8)9-2;/h3H,4,7H2,1-2H3;1H/b5-3+;
InChIKeyBWZXQJZZCYZRKU-WGCWOXMQSA-N
XLogP0.49
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 ≤ 50.49
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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Related Compounds

methyl (2E)-4-amino-2-methylbut-2-enoate hydrochloride
CID 137951601
ethyl (2E)-4-amino-3-methylbut-2-enoate hydrochloride
CID 146155677
(E)-Methyl 4-aminobut-2-enoate
CID 14131808
methyl (2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienoate
CID 23649484
CID 53844179
CID 53844179
Ethyl 4-amino-3-methylbut-2-enoate
CID 13633421
Methyl 4-amino-2-methylbut-2-enoate
CID 55288906
methyl (2E)-4-amino-3-methylbut-2-enoate
CID 87219487
Ethyl aminomethyl-crotonate
CID 129804263
methyl (2E,4E)-6-amino-2-methylhexa-2,4-dienoate;hydrochloride
CID 176431828
Methyl 4-aminobut-2-enoate hydrochloride
CID 14131809
(4-Amino-3-methylbut-2-enyl) acetate
CID 53871095

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride?
The IUPAC name of methyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride (CID 87219486) is methyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride?
The canonical SMILES for methyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride is COC(=O)/C=C(\C)CN.Cl.
What is the InChIKey of methyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride?
The InChIKey is BWZXQJZZCYZRKU-WGCWOXMQSA-N. The full InChI is InChI=1S/C6H11NO2.ClH/c1-5(4-7)3-6(8)9-2;/h3H,4,7H2,1-2H3;1H/b5-3+;.
What are the key properties of methyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride?
methyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride has a molecular weight of 165.62 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-amino-3-methylbut-2-enoate;hydrochloride is sourced from PubChem (CID 87219486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).