tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate

C23H43F3N2O4Si — CID 54240855

IUPACtert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](CNC(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H43F3N2O4Si/c1-21(2,3)31-20(30)28-17(14-16-12-10-9-11-13-16)18(15-27-19(29)23(24,25)26)32-33(7,8)22(4,5)6/h16-18H,9-15H2,1-8H3,(H,27,29)(H,28,30)/t17-,18+/m0/s1
InChIKeyQPWZTSMMPSQJJU-ZWKOTPCHSA-N
MW496.69 g/mol
LogP5.92
Rot. Bonds8

About tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate (PubChem CID 54240855) has the molecular formula C23H43F3N2O4Si and a molecular weight of 496.69 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate
PubChem CID54240855
Molecular FormulaC23H43F3N2O4Si
Molecular Weight496.69 g/mol
Exact Mass496.29
IUPAC Nametert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](CNC(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H43F3N2O4Si/c1-21(2,3)31-20(30)28-17(14-16-12-10-9-11-13-16)18(15-27-19(29)23(24,25)26)32-33(7,8)22(4,5)6/h16-18H,9-15H2,1-8H3,(H,27,29)(H,28,30)/t17-,18+/m0/s1
InChIKeyQPWZTSMMPSQJJU-ZWKOTPCHSA-N
XLogP5.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate (CID 54240855) is tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](CNC(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate?
The InChIKey is QPWZTSMMPSQJJU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H43F3N2O4Si/c1-21(2,3)31-20(30)28-17(14-16-12-10-9-11-13-16)18(15-27-19(29)23(24,25)26)32-33(7,8)22(4,5)6/h16-18H,9-15H2,1-8H3,(H,27,29)(H,28,30)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate has a molecular weight of 496.69 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 54240855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).