methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate

C12H12F3NO4 — CID 12042653

IUPACmethyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
SMILESCOC(=O)C(O)C(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO4/c1-20-11(19)8(17)9(12(13,14)15)16-10(18)7-5-3-2-4-6-7/h2-6,8-9,17H,1H3,(H,16,18)
InChIKeyBKALLWJNEOWTMS-UHFFFAOYSA-N
MW291.23 g/mol
LogP0.88
Rot. Bonds4

About methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate

methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate (PubChem CID 12042653) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
PubChem CID12042653
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Namemethyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
SMILESCOC(=O)C(O)C(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO4/c1-20-11(19)8(17)9(12(13,14)15)16-10(18)7-5-3-2-4-6-7/h2-6,8-9,17H,1H3,(H,16,18)
InChIKeyBKALLWJNEOWTMS-UHFFFAOYSA-N
XLogP0.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate 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 (2S)-2-benzamidopropanoate
CID 6364617
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate
CID 132837205
methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
CID 101227983
methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153
diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate
CID 51669902
N-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]benzamide
CID 101120746
methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134857565
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
N-(2-hydroxy-3-oxo-1-phenylbutyl)benzamide
CID 71218694
ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate
CID 2303395
methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
CID 11110608
N-[(1S,2R)-2-hydroxy-1-phenylpropyl]benzamide
CID 6934600

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate?
The IUPAC name of methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate (CID 12042653) is methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate.
What is the SMILES notation for methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate?
The canonical SMILES for methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate is COC(=O)C(O)C(NC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate?
The InChIKey is BKALLWJNEOWTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-20-11(19)8(17)9(12(13,14)15)16-10(18)7-5-3-2-4-6-7/h2-6,8-9,17H,1H3,(H,16,18).
What are the key properties of methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate?
methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate has a molecular weight of 291.23 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate is sourced from PubChem (CID 12042653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).