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

C21H32F3NO3Si — CID 88872150

IUPACtert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(C(F)(F)F)cc2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32F3NO3Si/c1-19(2,3)28-18(26)25-16(13-27-29(7,8)20(4,5)6)17(25)14-9-11-15(12-10-14)21(22,23)24/h9-12,16-17H,13H2,1-8H3/t16-,17?,25?/m1/s1
InChIKeyFESHEJBQUYDIRX-DSYAXSJVSA-N
MW431.57 g/mol
LogP6.39
Rot. Bonds4

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

tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate (PubChem CID 88872150) has the molecular formula C21H32F3NO3Si and a molecular weight of 431.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate
PubChem CID88872150
Molecular FormulaC21H32F3NO3Si
Molecular Weight431.57 g/mol
Exact Mass431.21
IUPAC Nametert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(C(F)(F)F)cc2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32F3NO3Si/c1-19(2,3)28-18(26)25-16(13-27-29(7,8)20(4,5)6)17(25)14-9-11-15(12-10-14)21(22,23)24/h9-12,16-17H,13H2,1-8H3/t16-,17?,25?/m1/s1
InChIKeyFESHEJBQUYDIRX-DSYAXSJVSA-N
XLogP6.39
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
CID 53242249
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate
CID 57634016
tert-butyl (2S,3S)-1-(tert-butyldimethylsilyloxy)-3-(4-(trifluoromethyl)phenyl)butan-2-ylcarbamate
CID 57634136
(4R)-tert-butyl 4-(tert-butyldimethylsilyloxy)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66684243
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66689020
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66690049
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66690050
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-[(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
tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67447907

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate (CID 88872150) is tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate is CC(C)(C)OC(=O)N1C(c2ccc(C(F)(F)F)cc2)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate?
The InChIKey is FESHEJBQUYDIRX-DSYAXSJVSA-N. The full InChI is InChI=1S/C21H32F3NO3Si/c1-19(2,3)28-18(26)25-16(13-27-29(7,8)20(4,5)6)17(25)14-9-11-15(12-10-14)21(22,23)24/h9-12,16-17H,13H2,1-8H3/t16-,17?,25?/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate?
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate has a molecular weight of 431.57 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate is sourced from PubChem (CID 88872150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).