methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate

C13H15F2NO4 — CID 167942716

IUPACmethyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNC(=O)C(F)(F)c1ccccc1
InChIInChI=1S/C13H15F2NO4/c1-12(19,11(18)20-2)8-16-10(17)13(14,15)9-6-4-3-5-7-9/h3-7,19H,8H2,1-2H3,(H,16,17)
InChIKeyBVHMSNDTXPJKMD-UHFFFAOYSA-N
MW287.26 g/mol
LogP0.82
Rot. Bonds5

About methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate

methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate (PubChem CID 167942716) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate
PubChem CID167942716
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Namemethyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNC(=O)C(F)(F)c1ccccc1
InChIInChI=1S/C13H15F2NO4/c1-12(19,11(18)20-2)8-16-10(17)13(14,15)9-6-4-3-5-7-9/h3-7,19H,8H2,1-2H3,(H,16,17)
InChIKeyBVHMSNDTXPJKMD-UHFFFAOYSA-N
XLogP0.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-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

N-(2-amino-2-ethylbutyl)-2,2-difluoro-2-phenylacetamide;hydrochloride
CID 119641466
2,2-difluoro-N-(2-methylpropyl)-2-phenylacetamide
CID 134954879
methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate
CID 23234237
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid
CID 119237323
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
N-(3-aminobutyl)-2,2-difluoro-2-phenylacetamide
CID 119496872
2-hydroxy-2-methyl-N-(2-methyl-2-phenylpropyl)propanamide
CID 115179031
methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643872
methyl 2-hydroxy-2-methyl-4-phenylpent-4-enoate
CID 102353733

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate (CID 167942716) is methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNC(=O)C(F)(F)c1ccccc1.
What is the InChIKey of methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate?
The InChIKey is BVHMSNDTXPJKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-12(19,11(18)20-2)8-16-10(17)13(14,15)9-6-4-3-5-7-9/h3-7,19H,8H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate?
methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate has a molecular weight of 287.26 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 167942716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).