tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate

C13H19I2N3O2 — CID 53261950

IUPACtert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](c2nc(I)c(I)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19I2N3O2/c1-7-5-8(11-16-9(14)10(15)17-11)18(6-7)12(19)20-13(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,17)/t7-,8-/m0/s1
InChIKeyBYBKDIRBSHPVAJ-YUMQZZPRSA-N
MW503.12 g/mol
LogP3.94
Rot. Bonds1

About tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 53261950) has the molecular formula C13H19I2N3O2 and a molecular weight of 503.12 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
PubChem CID53261950
Molecular FormulaC13H19I2N3O2
Molecular Weight503.12 g/mol
Exact Mass502.96
IUPAC Nametert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](c2nc(I)c(I)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19I2N3O2/c1-7-5-8(11-16-9(14)10(15)17-11)18(6-7)12(19)20-13(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,17)/t7-,8-/m0/s1
InChIKeyBYBKDIRBSHPVAJ-YUMQZZPRSA-N
XLogP3.94
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.12
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate (CID 53261950) is tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate is C[C@H]1C[C@@H](c2nc(I)c(I)[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is BYBKDIRBSHPVAJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H19I2N3O2/c1-7-5-8(11-16-9(14)10(15)17-11)18(6-7)12(19)20-13(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,17)/t7-,8-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 503.12 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 53261950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).