methyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride

C8H16ClNO2 — CID 54600597

IUPACmethyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/CNC(C)C.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-7(2)9-6-4-5-8(10)11-3;/h4-5,7,9H,6H2,1-3H3;1H/b5-4+;
InChIKeyNCGOBCYQLUUPES-FXRZFVDSSA-N
MW193.67 g/mol
LogP1.14
Rot. Bonds4

About methyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride

methyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride (PubChem CID 54600597) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is methyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride
PubChem CID54600597
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Namemethyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/CNC(C)C.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-7(2)9-6-4-5-8(10)11-3;/h4-5,7,9H,6H2,1-3H3;1H/b5-4+;
InChIKeyNCGOBCYQLUUPES-FXRZFVDSSA-N
XLogP1.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 51.14
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 methyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride?
The IUPAC name of methyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride (CID 54600597) is methyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride?
The canonical SMILES for methyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride is COC(=O)/C=C/CNC(C)C.Cl.
What is the InChIKey of methyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride?
The InChIKey is NCGOBCYQLUUPES-FXRZFVDSSA-N. The full InChI is InChI=1S/C8H15NO2.ClH/c1-7(2)9-6-4-5-8(10)11-3;/h4-5,7,9H,6H2,1-3H3;1H/b5-4+;.
What are the key properties of methyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride?
methyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride has a molecular weight of 193.67 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(propan-2-ylamino)but-2-enoate;hydrochloride is sourced from PubChem (CID 54600597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).