N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide

C17H28F3NO3SSi — CID 138980759

IUPACN-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H](CCc1ccccc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H28F3NO3SSi/c1-16(2,3)26(4,5)24-13-15(21-25(22,23)17(18,19)20)12-11-14-9-7-6-8-10-14/h6-10,15,21H,11-13H2,1-5H3/t15-/m0/s1
InChIKeyVZWQIHPLMAAKRM-HNNXBMFYSA-N
MW411.56 g/mol
LogP4.45
Rot. Bonds8

About N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide

N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 138980759) has the molecular formula C17H28F3NO3SSi and a molecular weight of 411.56 g/mol. Its IUPAC name is N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID138980759
Molecular FormulaC17H28F3NO3SSi
Molecular Weight411.56 g/mol
Exact Mass411.15
IUPAC NameN-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H](CCc1ccccc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H28F3NO3SSi/c1-16(2,3)26(4,5)24-13-15(21-25(22,23)17(18,19)20)12-11-14-9-7-6-8-10-14/h6-10,15,21H,11-13H2,1-5H3/t15-/m0/s1
InChIKeyVZWQIHPLMAAKRM-HNNXBMFYSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide (CID 138980759) is N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide is CC(C)(C)[Si](C)(C)OC[C@H](CCc1ccccc1)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is VZWQIHPLMAAKRM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28F3NO3SSi/c1-16(2,3)26(4,5)24-13-15(21-25(22,23)17(18,19)20)12-11-14-9-7-6-8-10-14/h6-10,15,21H,11-13H2,1-5H3/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide?
N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 411.56 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 138980759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).