tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

C22H36F3NO4Si — CID 67089456

IUPACtert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H36F3NO4Si/c1-20(2,3)26(19(28)29)18(14-30-31(7,8)21(4,5)6)17(13-27)15-9-11-16(12-10-15)22(23,24)25/h9-12,17-18,27H,13-14H2,1-8H3,(H,28,29)/t17-,18+/m0/s1
InChIKeyXUOWJRIZNKGLLN-ZWKOTPCHSA-N
MW463.61 g/mol
LogP5.95
Rot. Bonds7

About tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (PubChem CID 67089456) has the molecular formula C22H36F3NO4Si and a molecular weight of 463.61 g/mol. Its IUPAC name is tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
PubChem CID67089456
Molecular FormulaC22H36F3NO4Si
Molecular Weight463.61 g/mol
Exact Mass463.24
IUPAC Nametert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H36F3NO4Si/c1-20(2,3)26(19(28)29)18(14-30-31(7,8)21(4,5)6)17(13-27)15-9-11-16(12-10-15)22(23,24)25/h9-12,17-18,27H,13-14H2,1-8H3,(H,28,29)/t17-,18+/m0/s1
InChIKeyXUOWJRIZNKGLLN-ZWKOTPCHSA-N
XLogP5.95
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 55.95
H-Bond Donors ≤ 52
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 tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (CID 67089456) is tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CO)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The InChIKey is XUOWJRIZNKGLLN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H36F3NO4Si/c1-20(2,3)26(19(28)29)18(14-30-31(7,8)21(4,5)6)17(13-27)15-9-11-16(12-10-15)22(23,24)25/h9-12,17-18,27H,13-14H2,1-8H3,(H,28,29)/t17-,18+/m0/s1.
What are the key properties of tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid has a molecular weight of 463.61 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67089456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).