ethyl 2-amino-3-oxobutanoate;hydrochloride

C6H12ClNO3 — CID 13282897

IUPACethyl 2-amino-3-oxobutanoate;hydrochloride
SMILESCCOC(=O)C(N)C(C)=O.Cl
InChIInChI=1S/C6H11NO3.ClH/c1-3-10-6(9)5(7)4(2)8;/h5H,3,7H2,1-2H3;1H
InChIKeyBGJIQVZAHKXUFG-UHFFFAOYSA-N
MW181.62 g/mol
LogP-0.11
Rot. Bonds3

About ethyl 2-amino-3-oxobutanoate;hydrochloride

ethyl 2-amino-3-oxobutanoate;hydrochloride (PubChem CID 13282897) has the molecular formula C6H12ClNO3 and a molecular weight of 181.62 g/mol. Its IUPAC name is ethyl 2-amino-3-oxobutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-amino-3-oxobutanoate;hydrochloride
PubChem CID13282897
Molecular FormulaC6H12ClNO3
Molecular Weight181.62 g/mol
Exact Mass181.05
IUPAC Nameethyl 2-amino-3-oxobutanoate;hydrochloride
SMILESCCOC(=O)C(N)C(C)=O.Cl
InChIInChI=1S/C6H11NO3.ClH/c1-3-10-6(9)5(7)4(2)8;/h5H,3,7H2,1-2H3;1H
InChIKeyBGJIQVZAHKXUFG-UHFFFAOYSA-N
XLogP-0.11
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-oxobutanoate;hydrochloride?
The IUPAC name of ethyl 2-amino-3-oxobutanoate;hydrochloride (CID 13282897) is ethyl 2-amino-3-oxobutanoate;hydrochloride.
What is the SMILES notation for ethyl 2-amino-3-oxobutanoate;hydrochloride?
The canonical SMILES for ethyl 2-amino-3-oxobutanoate;hydrochloride is CCOC(=O)C(N)C(C)=O.Cl.
What is the InChIKey of ethyl 2-amino-3-oxobutanoate;hydrochloride?
The InChIKey is BGJIQVZAHKXUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3.ClH/c1-3-10-6(9)5(7)4(2)8;/h5H,3,7H2,1-2H3;1H.
What are the key properties of ethyl 2-amino-3-oxobutanoate;hydrochloride?
ethyl 2-amino-3-oxobutanoate;hydrochloride has a molecular weight of 181.62 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-oxobutanoate;hydrochloride is sourced from PubChem (CID 13282897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).