tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C19H31F3IN3O3Si — CID 156873460

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1c1nc(I)c(C(F)(F)F)[nH]1
InChIInChI=1S/C19H31F3IN3O3Si/c1-17(2,3)28-16(27)26-10-11(29-30(7,8)18(4,5)6)9-12(26)15-24-13(14(23)25-15)19(20,21)22/h11-12H,9-10H2,1-8H3,(H,24,25)/t11-,12+/m1/s1
InChIKeyKHWDTKIZVMXDQD-NEPJUHHUSA-N
MW561.46 g/mol
LogP6.11
Rot. Bonds3

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 156873460) has the molecular formula C19H31F3IN3O3Si and a molecular weight of 561.46 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID156873460
Molecular FormulaC19H31F3IN3O3Si
Molecular Weight561.46 g/mol
Exact Mass561.11
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1c1nc(I)c(C(F)(F)F)[nH]1
InChIInChI=1S/C19H31F3IN3O3Si/c1-17(2,3)28-16(27)26-10-11(29-30(7,8)18(4,5)6)9-12(26)15-24-13(14(23)25-15)19(20,21)22/h11-12H,9-10H2,1-8H3,(H,24,25)/t11-,12+/m1/s1
InChIKeyKHWDTKIZVMXDQD-NEPJUHHUSA-N
XLogP6.11
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.46
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 156873460) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1c1nc(I)c(C(F)(F)F)[nH]1.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is KHWDTKIZVMXDQD-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H31F3IN3O3Si/c1-17(2,3)28-16(27)26-10-11(29-30(7,8)18(4,5)6)9-12(26)15-24-13(14(23)25-15)19(20,21)22/h11-12H,9-10H2,1-8H3,(H,24,25)/t11-,12+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 561.46 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156873460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).