methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate

C13H17Cl2NO2 — CID 58488977

IUPACmethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1c(N)ccc(Cl)c1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,12(17)18-3)7-6-8-10(16)5-4-9(14)11(8)15/h4-5H,6-7,16H2,1-3H3
InChIKeyCZODOJJHEFIIGZ-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.71
Rot. Bonds4

About methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate

methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate (PubChem CID 58488977) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate
PubChem CID58488977
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Namemethyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1c(N)ccc(Cl)c1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,12(17)18-3)7-6-8-10(16)5-4-9(14)11(8)15/h4-5H,6-7,16H2,1-3H3
InChIKeyCZODOJJHEFIIGZ-UHFFFAOYSA-N
XLogP3.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate (CID 58488977) is methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCc1c(N)ccc(Cl)c1Cl.
What is the InChIKey of methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate?
The InChIKey is CZODOJJHEFIIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-13(2,12(17)18-3)7-6-8-10(16)5-4-9(14)11(8)15/h4-5H,6-7,16H2,1-3H3.
What are the key properties of methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate?
methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate has a molecular weight of 290.19 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate is sourced from PubChem (CID 58488977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).