methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate

C12H12F3NO4 — CID 2729370

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C(O)(NC(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO4/c1-7-3-5-8(6-4-7)9(17)16-11(19,10(18)20-2)12(13,14)15/h3-6,19H,1-2H3,(H,16,17)
InChIKeyVJYCNVIORVXITP-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.15
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate (PubChem CID 2729370) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate
PubChem CID2729370
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C(O)(NC(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO4/c1-7-3-5-8(6-4-7)9(17)16-11(19,10(18)20-2)12(13,14)15/h3-6,19H,1-2H3,(H,16,17)
InChIKeyVJYCNVIORVXITP-UHFFFAOYSA-N
XLogP1.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
CID 21204889
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-hydroxypropanoate
CID 3751835
3,3,3-trifluoro-2-methyl-2-[(4-methylbenzoyl)amino]propanoic acid
CID 79795388
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate
CID 7195963
methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 629469
methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
CID 101241069
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate
CID 7289973
methyl (2R)-2-hydroxy-2-(4-methylphenyl)propanoate
CID 15626355
4-methyl-N-(trifluoromethylsulfanyl)benzamide
CID 150038589
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate
CID 11521967

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate (CID 2729370) is methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate is COC(=O)C(O)(NC(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate?
The InChIKey is VJYCNVIORVXITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-7-3-5-8(6-4-7)9(17)16-11(19,10(18)20-2)12(13,14)15/h3-6,19H,1-2H3,(H,16,17).
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate has a molecular weight of 291.23 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 2729370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).