3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid

C13H17NO4 — CID 79620794

IUPAC3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid
SMILESCc1cc(C(=O)OCC(C)(C)C(=O)O)ccc1N
InChIInChI=1S/C13H17NO4/c1-8-6-9(4-5-10(8)14)11(15)18-7-13(2,3)12(16)17/h4-6H,7,14H2,1-3H3,(H,16,17)
InChIKeyWFQNGJYHWDNJKD-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.84
Rot. Bonds4

About 3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid

3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid (PubChem CID 79620794) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid
PubChem CID79620794
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid
SMILESCc1cc(C(=O)OCC(C)(C)C(=O)O)ccc1N
InChIInChI=1S/C13H17NO4/c1-8-6-9(4-5-10(8)14)11(15)18-7-13(2,3)12(16)17/h4-6H,7,14H2,1-3H3,(H,16,17)
InChIKeyWFQNGJYHWDNJKD-UHFFFAOYSA-N
XLogP1.84
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79619680
3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622341
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate
CID 79621802
4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid
CID 79621403
4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
CID 23549316
3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79621900
3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid
CID 79620176
2-cyclobutylethyl 4-amino-3-methylbenzoate
CID 106203085
nonyl 4-amino-3-methylbenzoate
CID 63450150
2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate
CID 61321259
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid (CID 79620794) is 3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid is Cc1cc(C(=O)OCC(C)(C)C(=O)O)ccc1N.
What is the InChIKey of 3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid?
The InChIKey is WFQNGJYHWDNJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-6-9(4-5-10(8)14)11(15)18-7-13(2,3)12(16)17/h4-6H,7,14H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid?
3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79620794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).