methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate

C13H17FN2O3 — CID 175117217

IUPACmethyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(NCC(C)C(=O)OC)cc1F
InChIInChI=1S/C13H17FN2O3/c1-8(13(18)19-3)7-16-9-4-5-10(11(14)6-9)12(17)15-2/h4-6,8,16H,7H2,1-3H3,(H,15,17)/i2D3
InChIKeyXTXAIKSQHMTYMG-BMSJAHLVSA-N
MW271.31 g/mol
LogP1.41
Rot. Bonds6

About methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate

methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate (PubChem CID 175117217) has the molecular formula C13H17FN2O3 and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate
PubChem CID175117217
Molecular FormulaC13H17FN2O3
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namemethyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(NCC(C)C(=O)OC)cc1F
InChIInChI=1S/C13H17FN2O3/c1-8(13(18)19-3)7-16-9-4-5-10(11(14)6-9)12(17)15-2/h4-6,8,16H,7H2,1-3H3,(H,15,17)/i2D3
InChIKeyXTXAIKSQHMTYMG-BMSJAHLVSA-N
XLogP1.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate 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 3-(3-bromoanilino)-2-methylpropanoate
CID 43538528
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate
CID 43538500
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate
CID 43538373
methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate
CID 107621442
methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702
methyl 2-bromo-3-(3,4-difluoroanilino)propanoate
CID 103234037
methyl 3-[3-(dimethylamino)-4-methylanilino]-2-methylpropanoate
CID 113297784
2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid
CID 115485507
methyl 3-(3-ethylanilino)-2-methylpropanoate
CID 43538563
methyl 3-(4-ethoxyanilino)-2-methylpropanoate
CID 43538385

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate?
The IUPAC name of methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate (CID 175117217) is methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate is [2H]C([2H])([2H])NC(=O)c1ccc(NCC(C)C(=O)OC)cc1F.
What is the InChIKey of methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate?
The InChIKey is XTXAIKSQHMTYMG-BMSJAHLVSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(13(18)19-3)7-16-9-4-5-10(11(14)6-9)12(17)15-2/h4-6,8,16H,7H2,1-3H3,(H,15,17)/i2D3.
What are the key properties of methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate?
methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate has a molecular weight of 271.31 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-fluoro-4-(trideuteriomethylcarbamoyl)anilino]-2-methylpropanoate is sourced from PubChem (CID 175117217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).