[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate

C31H45F3N2O4Si — CID 91071314

IUPAC[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)OCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C)C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C31H45F3N2O4Si/c1-23(2)36(29(3,4)5)28(38)39-21-20-24(35(9)27(37)31(32,33)34)22-40-41(30(6,7)8,25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,23-24H,20-22H2,1-9H3/t24-/m0/s1
InChIKeyKBQQHGMGXZKKSN-DEOSSOPVSA-N
MW594.79 g/mol
LogP5.99
Rot. Bonds10

About [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate

[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate (PubChem CID 91071314) has the molecular formula C31H45F3N2O4Si and a molecular weight of 594.79 g/mol. Its IUPAC name is [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate
PubChem CID91071314
Molecular FormulaC31H45F3N2O4Si
Molecular Weight594.79 g/mol
Exact Mass594.31
IUPAC Name[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate
SMILESCC(C)N(C(=O)OCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C)C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C31H45F3N2O4Si/c1-23(2)36(29(3,4)5)28(38)39-21-20-24(35(9)27(37)31(32,33)34)22-40-41(30(6,7)8,25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,23-24H,20-22H2,1-9H3/t24-/m0/s1
InChIKeyKBQQHGMGXZKKSN-DEOSSOPVSA-N
XLogP5.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 55.99
H-Bond Donors ≤ 50
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 [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate?
The IUPAC name of [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate (CID 91071314) is [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate.
What is the SMILES notation for [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate?
The canonical SMILES for [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate is CC(C)N(C(=O)OCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C)C(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate?
The InChIKey is KBQQHGMGXZKKSN-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H45F3N2O4Si/c1-23(2)36(29(3,4)5)28(38)39-21-20-24(35(9)27(37)31(32,33)34)22-40-41(30(6,7)8,25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,23-24H,20-22H2,1-9H3/t24-/m0/s1.
What are the key properties of [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate?
[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate has a molecular weight of 594.79 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl] N-tert-butyl-N-propan-2-ylcarbamate is sourced from PubChem (CID 91071314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).