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

C21H34F3NO4Si — CID 67089369

IUPACtert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](c1ccc(C(F)(F)F)cc1)[C@@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34F3NO4Si/c1-19(2,3)25(18(27)28)17(14-9-11-15(12-10-14)21(22,23)24)16(26)13-29-30(7,8)20(4,5)6/h9-12,16-17,26H,13H2,1-8H3,(H,27,28)/t16-,17+/m0/s1
InChIKeyNKVSPDZQBDIFDA-DLBZAZTESA-N
MW449.59 g/mol
LogP5.91
Rot. Bonds6

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

tert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid (PubChem CID 67089369) has the molecular formula C21H34F3NO4Si and a molecular weight of 449.59 g/mol. Its IUPAC name is tert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid
PubChem CID67089369
Molecular FormulaC21H34F3NO4Si
Molecular Weight449.59 g/mol
Exact Mass449.22
IUPAC Nametert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](c1ccc(C(F)(F)F)cc1)[C@@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34F3NO4Si/c1-19(2,3)25(18(27)28)17(14-9-11-15(12-10-14)21(22,23)24)16(26)13-29-30(7,8)20(4,5)6/h9-12,16-17,26H,13H2,1-8H3,(H,27,28)/t16-,17+/m0/s1
InChIKeyNKVSPDZQBDIFDA-DLBZAZTESA-N
XLogP5.91
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.91
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-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid (CID 67089369) is tert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](c1ccc(C(F)(F)F)cc1)[C@@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid?
The InChIKey is NKVSPDZQBDIFDA-DLBZAZTESA-N. The full InChI is InChI=1S/C21H34F3NO4Si/c1-19(2,3)25(18(27)28)17(14-9-11-15(12-10-14)21(22,23)24)16(26)13-29-30(7,8)20(4,5)6/h9-12,16-17,26H,13H2,1-8H3,(H,27,28)/t16-,17+/m0/s1.
What are the key properties of tert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid?
tert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid has a molecular weight of 449.59 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid is sourced from PubChem (CID 67089369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).