3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid

C13H17NO5 — CID 81092161

IUPAC3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
SMILESCOc1cc(N)cc(C(=O)OCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17NO5/c1-13(2,12(16)17)7-19-11(15)8-4-9(14)6-10(5-8)18-3/h4-6H,7,14H2,1-3H3,(H,16,17)
InChIKeyYCZZHVBKMMFNCF-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.54
Rot. Bonds5

About 3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid

3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid (PubChem CID 81092161) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
PubChem CID81092161
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
SMILESCOc1cc(N)cc(C(=O)OCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17NO5/c1-13(2,12(16)17)7-19-11(15)8-4-9(14)6-10(5-8)18-3/h4-6H,7,14H2,1-3H3,(H,16,17)
InChIKeyYCZZHVBKMMFNCF-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-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403
3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79619680
(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate
CID 81091460
3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79621900
3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79620794
pyridin-4-ylmethyl 3-amino-5-methoxybenzoate
CID 81091463
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81092336
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
3-amino-5-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 78985037
2-propylsulfonylethyl 3-amino-5-methoxybenzoate
CID 106728853
methyl 2-[(3-amino-5-methoxybenzoyl)amino]acetate
CID 81090884
3-(3-amino-5-bromophenoxy)-2,2-dimethylpropanoic acid
CID 103588253

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid (CID 81092161) is 3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid is COc1cc(N)cc(C(=O)OCC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid?
The InChIKey is YCZZHVBKMMFNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,12(16)17)7-19-11(15)8-4-9(14)6-10(5-8)18-3/h4-6H,7,14H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid?
3-(3-amino-5-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-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 81092161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).