methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate

C10H9Cl2NO3 — CID 68768648

IUPACmethyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(N)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NO3/c1-16-10(15)8(13)9(14)5-2-3-6(11)7(12)4-5/h2-4,8H,13H2,1H3
InChIKeyPKBOKGRIZBXPJM-UHFFFAOYSA-N
MW262.09 g/mol
LogP1.68
Rot. Bonds3

About methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate

methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate (PubChem CID 68768648) has the molecular formula C10H9Cl2NO3 and a molecular weight of 262.09 g/mol. Its IUPAC name is methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate
PubChem CID68768648
Molecular FormulaC10H9Cl2NO3
Molecular Weight262.09 g/mol
Exact Mass261.00
IUPAC Namemethyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(N)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NO3/c1-16-10(15)8(13)9(14)5-2-3-6(11)7(12)4-5/h2-4,8H,13H2,1H3
InChIKeyPKBOKGRIZBXPJM-UHFFFAOYSA-N
XLogP1.68
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 51.68
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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Related Compounds

methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate;hydrochloride
CID 68768647
methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
CID 82349249
2-amino-1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 116611550
2-amino-1-(3,4-dichlorophenyl)-4-methylpentan-1-one
CID 116553625
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 155903191
2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 71314367
methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
CID 103492691
2-cyclopropyl-1-(3,4-dichlorophenyl)-2-methoxyethanone
CID 116708959
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
CID 81491684
2-amino-1-(3,4-dichlorophenyl)hexan-1-one
CID 116556832

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate (CID 68768648) is methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate is COC(=O)C(N)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate?
The InChIKey is PKBOKGRIZBXPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO3/c1-16-10(15)8(13)9(14)5-2-3-6(11)7(12)4-5/h2-4,8H,13H2,1H3.
What are the key properties of methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate?
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate has a molecular weight of 262.09 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 68768648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).