2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid

C17H24F3NO3Si — CID 87263958

IUPAC2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC1C(c2ccc(C(F)(F)F)cc2)N1C(=O)O
InChIInChI=1S/C17H24F3NO3Si/c1-16(2,3)25(4,5)24-10-13-14(21(13)15(22)23)11-6-8-12(9-7-11)17(18,19)20/h6-9,13-14H,10H2,1-5H3,(H,22,23)
InChIKeyXOERDIRVTQHIRY-UHFFFAOYSA-N
MW375.46 g/mol
LogP5.13
Rot. Bonds4

About 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid (PubChem CID 87263958) has the molecular formula C17H24F3NO3Si and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid
PubChem CID87263958
Molecular FormulaC17H24F3NO3Si
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC1C(c2ccc(C(F)(F)F)cc2)N1C(=O)O
InChIInChI=1S/C17H24F3NO3Si/c1-16(2,3)25(4,5)24-10-13-14(21(13)15(22)23)11-6-8-12(9-7-11)17(18,19)20/h6-9,13-14H,10H2,1-5H3,(H,22,23)
InChIKeyXOERDIRVTQHIRY-UHFFFAOYSA-N
XLogP5.13
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 102014998
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate
CID 57634016
tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67089234
tert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid
CID 67089369
tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67089456
tert-butyl-[(E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67089459
tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67089460
[(E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67089518
[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67089519
[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67089524
[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67089525
Benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid
CID 67140434

Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid?
The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid (CID 87263958) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid.
What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid?
The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid is CC(C)(C)[Si](C)(C)OCC1C(c2ccc(C(F)(F)F)cc2)N1C(=O)O.
What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid?
The InChIKey is XOERDIRVTQHIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO3Si/c1-16(2,3)25(4,5)24-10-13-14(21(13)15(22)23)11-6-8-12(9-7-11)17(18,19)20/h6-9,13-14H,10H2,1-5H3,(H,22,23).
What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid?
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid has a molecular weight of 375.46 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylic acid is sourced from PubChem (CID 87263958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).