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

C13H17NO5 — CID 79619680

IUPAC3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
SMILESCOc1ccc(C(=O)OCC(C)(C)C(=O)O)cc1N
InChIInChI=1S/C13H17NO5/c1-13(2,12(16)17)7-19-11(15)8-4-5-10(18-3)9(14)6-8/h4-6H,7,14H2,1-3H3,(H,16,17)
InChIKeyXLWLITDHBVUFOE-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.54
Rot. Bonds5

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

3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid (PubChem CID 79619680) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
PubChem CID79619680
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
SMILESCOc1ccc(C(=O)OCC(C)(C)C(=O)O)cc1N
InChIInChI=1S/C13H17NO5/c1-13(2,12(16)17)7-19-11(15)8-4-5-10(18-3)9(14)6-8/h4-6H,7,14H2,1-3H3,(H,16,17)
InChIKeyXLWLITDHBVUFOE-UHFFFAOYSA-N
XLogP1.54
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79620794
3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 81092161
3-fluoropropyl 3-amino-4-methoxybenzoate
CID 81113544
3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79621900
2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate
CID 61308324
hexyl 3-amino-4-methoxybenzoate
CID 61310261
(3-amino-4-methoxyphenyl)-(4-tert-butylphenyl)methanone
CID 39383239
4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid
CID 79621403
3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline
CID 158690022
2-methylpentyl 3-amino-4-methoxybenzoate
CID 62265567
2-(3-amino-4-methoxyphenyl)-2-methylpropanoic acid
CID 141045302
[(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate
CID 127243813

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid (CID 79619680) is 3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid is COc1ccc(C(=O)OCC(C)(C)C(=O)O)cc1N.
What is the InChIKey of 3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid?
The InChIKey is XLWLITDHBVUFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,12(16)17)7-19-11(15)8-4-5-10(18-3)9(14)6-8/h4-6H,7,14H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid?
3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79619680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).