methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate

C15H21NO5 — CID 79619794

IUPACmethyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COC(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C15H21NO5/c1-15(2,14(18)19-3)10-21-13(17)8-9-20-12-6-4-11(16)5-7-12/h4-7H,8-10,16H2,1-3H3
InChIKeyOTDMSLPFGPGFHU-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.78
Rot. Bonds7

About methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate

methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate (PubChem CID 79619794) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate
PubChem CID79619794
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Namemethyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COC(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C15H21NO5/c1-15(2,14(18)19-3)10-21-13(17)8-9-20-12-6-4-11(16)5-7-12/h4-7H,8-10,16H2,1-3H3
InChIKeyOTDMSLPFGPGFHU-UHFFFAOYSA-N
XLogP1.78
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-methoxypropyl 3-(4-aminophenoxy)propanoate
CID 61310802
2-cyclobutylethyl 3-(4-aminophenoxy)propanoate
CID 106203637
methyl 3-[2-(2-aminophenoxy)acetyl]oxy-2,2-dimethylpropanoate
CID 79621275
3-(4-aminophenoxy)-N-(2-methoxyethyl)-N-methylpropanamide
CID 61127921
methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate
CID 79622855
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139479
3-(4-aminophenoxy)-N-(2,2-dimethylbutyl)propanamide
CID 103459992
2-methylpentyl 3-(4-aminophenoxy)propanoate
CID 55055916
3-(4-aminophenoxy)-2-hydroxy-2-methylpropanoic acid
CID 86092479
2-(4-aminophenoxy)ethyl N-tert-butylcarbamate
CID 174910550
cyclopentylmethyl 3-(4-aminophenoxy)propanoate
CID 61343403
3-(4-aminophenoxy)-N-(2-hydroxy-2-methylbutyl)propanamide
CID 65103759

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate (CID 79619794) is methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COC(=O)CCOc1ccc(N)cc1.
What is the InChIKey of methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate?
The InChIKey is OTDMSLPFGPGFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,14(18)19-3)10-21-13(17)8-9-20-12-6-4-11(16)5-7-12/h4-7H,8-10,16H2,1-3H3.
What are the key properties of methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate?
methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate has a molecular weight of 295.33 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-aminophenoxy)propanoyloxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 79619794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).