methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate

C11H11Cl2NO3 — CID 82349249

IUPACmethyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
SMILESCOC(=O)CC(N)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO3/c1-17-10(15)5-9(14)11(16)6-2-3-7(12)8(13)4-6/h2-4,9H,5,14H2,1H3
InChIKeyABIIYVIXFTZEQV-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.07
Rot. Bonds4

About methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate

methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate (PubChem CID 82349249) has the molecular formula C11H11Cl2NO3 and a molecular weight of 276.12 g/mol. Its IUPAC name is methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
PubChem CID82349249
Molecular FormulaC11H11Cl2NO3
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Namemethyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
SMILESCOC(=O)CC(N)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO3/c1-17-10(15)5-9(14)11(16)6-2-3-7(12)8(13)4-6/h2-4,9H,5,14H2,1H3
InChIKeyABIIYVIXFTZEQV-UHFFFAOYSA-N
XLogP2.07
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3,4-dichlorophenyl)-4-methylpentan-1-one
CID 116553625
methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
CID 97293310
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 68768648
methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 82348273
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate;hydrochloride
CID 68768647
methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate
CID 82348774
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
2-amino-1-(3,4-dichlorophenyl)hexan-1-one
CID 116556832
methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate
CID 68773139
methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 106818213
2-amino-1-(3-chloro-4-methoxyphenyl)-3-hydroxypropan-1-one
CID 116920607
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate?
The IUPAC name of methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate (CID 82349249) is methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate is COC(=O)CC(N)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate?
The InChIKey is ABIIYVIXFTZEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3/c1-17-10(15)5-9(14)11(16)6-2-3-7(12)8(13)4-6/h2-4,9H,5,14H2,1H3.
What are the key properties of methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate?
methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate has a molecular weight of 276.12 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 82349249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).