tert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C13H17F3IN3O2 — CID 70648872

IUPACtert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(I)c(C(F)(F)F)[nH]1
InChIInChI=1S/C13H17F3IN3O2/c1-12(2,3)22-11(21)20-6-4-5-7(20)10-18-8(9(17)19-10)13(14,15)16/h7H,4-6H2,1-3H3,(H,18,19)/t7-/m0/s1
InChIKeyAQJOBZLMUWTMBN-ZETCQYMHSA-N
MW431.20 g/mol
LogP4.11
Rot. Bonds1

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

tert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 70648872) has the molecular formula C13H17F3IN3O2 and a molecular weight of 431.20 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID70648872
Molecular FormulaC13H17F3IN3O2
Molecular Weight431.20 g/mol
Exact Mass431.03
IUPAC Nametert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(I)c(C(F)(F)F)[nH]1
InChIInChI=1S/C13H17F3IN3O2/c1-12(2,3)22-11(21)20-6-4-5-7(20)10-18-8(9(17)19-10)13(14,15)16/h7H,4-6H2,1-3H3,(H,18,19)/t7-/m0/s1
InChIKeyAQJOBZLMUWTMBN-ZETCQYMHSA-N
XLogP4.11
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.20
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67993028
tert-butyl (2S)-4-fluoro-2-(5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 68066919
tert-Butyl 2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 68717761
Tert-butyl (s)-2-(5-(trifluoromethyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 70648864
tert-butyl 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77889012
tert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 90385537
tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 117960812
tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118314448
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 156873460
tert-butyl (2S)-2-[5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 49780208
tert-butyl 2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77889009
2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 154076860

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 70648872) is tert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(I)c(C(F)(F)F)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is AQJOBZLMUWTMBN-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H17F3IN3O2/c1-12(2,3)22-11(21)20-6-4-5-7(20)10-18-8(9(17)19-10)13(14,15)16/h7H,4-6H2,1-3H3,(H,18,19)/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 431.20 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70648872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).