methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate

C13H19NO4 — CID 79622855

IUPACmethyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(N)ccc1OC
InChIInChI=1S/C13H19NO4/c1-13(2,12(15)17-4)8-18-11-7-9(14)5-6-10(11)16-3/h5-7H,8,14H2,1-4H3
InChIKeyQAVZPGBQUKMBJB-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.86
Rot. Bonds5

About methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate

methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate (PubChem CID 79622855) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate
PubChem CID79622855
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(N)ccc1OC
InChIInChI=1S/C13H19NO4/c1-13(2,12(15)17-4)8-18-11-7-9(14)5-6-10(11)16-3/h5-7H,8,14H2,1-4H3
InChIKeyQAVZPGBQUKMBJB-UHFFFAOYSA-N
XLogP1.86
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-2-methoxyphenoxy)acetic acid
CID 59419305
2-(5-amino-2-methoxyphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 61486316
methyl 3-(5-amino-2-methoxyphenoxy)propanoate
CID 63948668
2-(5-amino-2-methoxyphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 61492512
methyl 3-(2-aminophenoxy)-2,2-dimethylpropanoate
CID 79622163
methyl 3-[2-(aminomethyl)-4-methoxyphenoxy]-2,2-dimethylpropanoate
CID 79628909
3-(5-amino-2-methoxyphenoxy)propanoic acid
CID 63948669
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
3-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79619998
prop-2-enyl 3-(4-amino-2-methoxyphenoxy)-2-hydroxy-2-methylpropanoate
CID 58423532
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629784

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate (CID 79622855) is methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(N)ccc1OC.
What is the InChIKey of methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate?
The InChIKey is QAVZPGBQUKMBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,12(15)17-4)8-18-11-7-9(14)5-6-10(11)16-3/h5-7H,8,14H2,1-4H3.
What are the key properties of methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate?
methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate has a molecular weight of 253.30 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 79622855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).