methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate

C10H13NO3 — CID 58264306

IUPACmethyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate
SMILES[2H]C([2H])([2H])Oc1cc(C(=O)OC)c(N)cc1C
InChIInChI=1S/C10H13NO3/c1-6-4-8(11)7(10(12)14-3)5-9(6)13-2/h4-5H,11H2,1-3H3/i2D3
InChIKeyVUSCAMYBJODOLO-BMSJAHLVSA-N
MW198.24 g/mol
LogP1.37
Rot. Bonds3

About methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate

methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate (PubChem CID 58264306) has the molecular formula C10H13NO3 and a molecular weight of 198.24 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate
PubChem CID58264306
Molecular FormulaC10H13NO3
Molecular Weight198.24 g/mol
Exact Mass198.11
IUPAC Namemethyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate
SMILES[2H]C([2H])([2H])Oc1cc(C(=O)OC)c(N)cc1C
InChIInChI=1S/C10H13NO3/c1-6-4-8(11)7(10(12)14-3)5-9(6)13-2/h4-5H,11H2,1-3H3/i2D3
InChIKeyVUSCAMYBJODOLO-BMSJAHLVSA-N
XLogP1.37
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
2-amino-4,5-bis(trideuteriomethoxy)benzoic acid
CID 59662843
methyl 2-amino-5-ethynyl-4-methylbenzoate
CID 58532876
4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate
CID 165064498
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-amino-4,5-di(propan-2-yloxy)benzoate
CID 82553168
methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate
CID 84799543
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
methyl 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoate
CID 66876535

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate?
The IUPAC name of methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate (CID 58264306) is methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate.
What is the SMILES notation for methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate?
The canonical SMILES for methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate is [2H]C([2H])([2H])Oc1cc(C(=O)OC)c(N)cc1C.
What is the InChIKey of methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate?
The InChIKey is VUSCAMYBJODOLO-BMSJAHLVSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6-4-8(11)7(10(12)14-3)5-9(6)13-2/h4-5H,11H2,1-3H3/i2D3.
What are the key properties of methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate?
methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate has a molecular weight of 198.24 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate is sourced from PubChem (CID 58264306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).