(2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid

C18H26F3NO4Si — CID 68945008

IUPAC(2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid
SMILESCC[Si](CC)(CC)O[C@@](C)(C(=O)O)[C@@H](NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H26F3NO4Si/c1-5-27(6-2,7-3)26-17(4,16(24)25)15(18(19,20)21)22-14(23)13-11-9-8-10-12-13/h8-12,15H,5-7H2,1-4H3,(H,22,23)(H,24,25)/t15-,17-/m1/s1
InChIKeyUBPZMAJXBDOTMC-NVXWUHKLSA-N
MW405.49 g/mol
LogP4.21
Rot. Bonds9

About (2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid

(2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid (PubChem CID 68945008) has the molecular formula C18H26F3NO4Si and a molecular weight of 405.49 g/mol. Its IUPAC name is (2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid
PubChem CID68945008
Molecular FormulaC18H26F3NO4Si
Molecular Weight405.49 g/mol
Exact Mass405.16
IUPAC Name(2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid
SMILESCC[Si](CC)(CC)O[C@@](C)(C(=O)O)[C@@H](NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H26F3NO4Si/c1-5-27(6-2,7-3)26-17(4,16(24)25)15(18(19,20)21)22-14(23)13-11-9-8-10-12-13/h8-12,15H,5-7H2,1-4H3,(H,22,23)(H,24,25)/t15-,17-/m1/s1
InChIKeyUBPZMAJXBDOTMC-NVXWUHKLSA-N
XLogP4.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]benzamide
CID 101120746
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate
CID 132837205
3-benzamido-4,4,4-trifluorobutanoic acid
CID 3487458
ethyl 2-benzamido-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetate
CID 56725807
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate
CID 2303395
O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
CID 141224381
(4-benzamido-5,5,5-trifluoropentyl) acetate;methane
CID 157327798
diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate
CID 51669902
(2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid
CID 25323944
methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
CID 12042653
N-(1-(18F)fluoropropan-2-yl)(18F)benzamide
CID 177440113

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid?
The IUPAC name of (2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid (CID 68945008) is (2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid.
What is the SMILES notation for (2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid?
The canonical SMILES for (2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid is CC[Si](CC)(CC)O[C@@](C)(C(=O)O)[C@@H](NC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid?
The InChIKey is UBPZMAJXBDOTMC-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H26F3NO4Si/c1-5-27(6-2,7-3)26-17(4,16(24)25)15(18(19,20)21)22-14(23)13-11-9-8-10-12-13/h8-12,15H,5-7H2,1-4H3,(H,22,23)(H,24,25)/t15-,17-/m1/s1.
What are the key properties of (2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid?
(2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid has a molecular weight of 405.49 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-benzamido-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoic acid is sourced from PubChem (CID 68945008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).