2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate

C12H22F3NO3Si — CID 11066967

IUPAC2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESC[C@@H](CCC(=O)OCC[Si](C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3Si/c1-9(16-11(18)12(13,14)15)5-6-10(17)19-7-8-20(2,3)4/h9H,5-8H2,1-4H3,(H,16,18)/t9-/m0/s1
InChIKeyCAWYUNUYXMMOTK-VIFPVBQESA-N
MW313.39 g/mol
LogP2.71
Rot. Bonds7

About 2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate

2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 11066967) has the molecular formula C12H22F3NO3Si and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID11066967
Molecular FormulaC12H22F3NO3Si
Molecular Weight313.39 g/mol
Exact Mass313.13
IUPAC Name2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESC[C@@H](CCC(=O)OCC[Si](C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3Si/c1-9(16-11(18)12(13,14)15)5-6-10(17)19-7-8-20(2,3)4/h9H,5-8H2,1-4H3,(H,16,18)/t9-/m0/s1
InChIKeyCAWYUNUYXMMOTK-VIFPVBQESA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pentanoic acid, 4-[(trifluoroacetyl)amino]-, 1-methylpropyl ester
CID 607192
(S)-4-(trifluoroacetylamino)-5-fluoropentanoic acid, methyl ester
CID 13477561
methyl (4R)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 25138755
methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 102062040
Ethyl 4-(propanoylamino)pentanoate
CID 124025490
CID 102027475
CID 102027475

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of 2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 11066967) is 2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for 2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for 2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate is C[C@@H](CCC(=O)OCC[Si](C)(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of 2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is CAWYUNUYXMMOTK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22F3NO3Si/c1-9(16-11(18)12(13,14)15)5-6-10(17)19-7-8-20(2,3)4/h9H,5-8H2,1-4H3,(H,16,18)/t9-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 313.39 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 11066967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).