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

C22H36F3NO3Si — CID 67089234

IUPACtert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H36F3NO3Si/c1-15(16-10-12-17(13-11-16)22(23,24)25)18(26(19(27)28)20(2,3)4)14-29-30(8,9)21(5,6)7/h10-13,15,18H,14H2,1-9H3,(H,27,28)/t15-,18+/m0/s1
InChIKeyKXPZTCJSQUNKCP-MAUKXSAKSA-N
MW447.61 g/mol
LogP6.98
Rot. Bonds6

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

tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (PubChem CID 67089234) has the molecular formula C22H36F3NO3Si and a molecular weight of 447.61 g/mol. Its IUPAC name is tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
PubChem CID67089234
Molecular FormulaC22H36F3NO3Si
Molecular Weight447.61 g/mol
Exact Mass447.24
IUPAC Nametert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H36F3NO3Si/c1-15(16-10-12-17(13-11-16)22(23,24)25)18(26(19(27)28)20(2,3)4)14-29-30(8,9)21(5,6)7/h10-13,15,18H,14H2,1-9H3,(H,27,28)/t15-,18+/m0/s1
InChIKeyKXPZTCJSQUNKCP-MAUKXSAKSA-N
XLogP6.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (CID 67089234) is tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-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-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is C[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The InChIKey is KXPZTCJSQUNKCP-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H36F3NO3Si/c1-15(16-10-12-17(13-11-16)22(23,24)25)18(26(19(27)28)20(2,3)4)14-29-30(8,9)21(5,6)7/h10-13,15,18H,14H2,1-9H3,(H,27,28)/t15-,18+/m0/s1.
What are the key properties of tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid has a molecular weight of 447.61 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67089234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).