methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate

C12H17NO3 — CID 175544277

IUPACmethyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1cc(C)c(O)c(N)c1
InChIInChI=1S/C12H17NO3/c1-7-4-9(6-10(13)11(7)14)5-8(2)12(15)16-3/h4,6,8,14H,5,13H2,1-3H3
InChIKeyOVHJPMVLRUXJGM-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.63
Rot. Bonds3

About methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate

methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate (PubChem CID 175544277) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate
PubChem CID175544277
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1cc(C)c(O)c(N)c1
InChIInChI=1S/C12H17NO3/c1-7-4-9(6-10(13)11(7)14)5-8(2)12(15)16-3/h4,6,8,14H,5,13H2,1-3H3
InChIKeyOVHJPMVLRUXJGM-UHFFFAOYSA-N
XLogP1.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 23378247
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate
CID 84675387
methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride
CID 69314172
ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate
CID 15128209
methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 144595583
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
cyclopropane;methyl 3-(3-hydroxyphenyl)-2-methylpropanoate
CID 144688794

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate (CID 175544277) is methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate is COC(=O)C(C)Cc1cc(C)c(O)c(N)c1.
What is the InChIKey of methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate?
The InChIKey is OVHJPMVLRUXJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-4-9(6-10(13)11(7)14)5-8(2)12(15)16-3/h4,6,8,14H,5,13H2,1-3H3.
What are the key properties of methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate?
methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate has a molecular weight of 223.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate is sourced from PubChem (CID 175544277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).