methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate

C13H19NO4 — CID 11322746

IUPACmethyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate
SMILESCOC(=O)CC(C)COc1cc(N)ccc1OC
InChIInChI=1S/C13H19NO4/c1-9(6-13(15)17-3)8-18-12-7-10(14)4-5-11(12)16-2/h4-5,7,9H,6,8,14H2,1-3H3
InChIKeyBBBRUWMJBFPGGL-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.86
Rot. Bonds6

About methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate

methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate (PubChem CID 11322746) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate
PubChem CID11322746
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate
SMILESCOC(=O)CC(C)COc1cc(N)ccc1OC
InChIInChI=1S/C13H19NO4/c1-9(6-13(15)17-3)8-18-12-7-10(14)4-5-11(12)16-2/h4-5,7,9H,6,8,14H2,1-3H3
InChIKeyBBBRUWMJBFPGGL-UHFFFAOYSA-N
XLogP1.86
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate?
The IUPAC name of methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate (CID 11322746) is methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate.
What is the SMILES notation for methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate?
The canonical SMILES for methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate is COC(=O)CC(C)COc1cc(N)ccc1OC.
What is the InChIKey of methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate?
The InChIKey is BBBRUWMJBFPGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(6-13(15)17-3)8-18-12-7-10(14)4-5-11(12)16-2/h4-5,7,9H,6,8,14H2,1-3H3.
What are the key properties of methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate?
methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate has a molecular weight of 253.30 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-2-methoxyphenoxy)-3-methylbutanoate is sourced from PubChem (CID 11322746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).