tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate

C12H18I2N4O2 — CID 90202082

IUPACtert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(I)c(I)n1N
InChIInChI=1S/C12H18I2N4O2/c1-12(2,3)20-11(19)17-6-4-5-7(17)10-16-8(13)9(14)18(10)15/h7H,4-6,15H2,1-3H3/t7-/m0/s1
InChIKeyGXOKYDPOXLTINU-ZETCQYMHSA-N
MW504.11 g/mol
LogP2.88
Rot. Bonds1

About tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 90202082) has the molecular formula C12H18I2N4O2 and a molecular weight of 504.11 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID90202082
Molecular FormulaC12H18I2N4O2
Molecular Weight504.11 g/mol
Exact Mass503.95
IUPAC Nametert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(I)c(I)n1N
InChIInChI=1S/C12H18I2N4O2/c1-12(2,3)20-11(19)17-6-4-5-7(17)10-16-8(13)9(14)18(10)15/h7H,4-6,15H2,1-3H3/t7-/m0/s1
InChIKeyGXOKYDPOXLTINU-ZETCQYMHSA-N
XLogP2.88
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.11
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66982217
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-(5-amino-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 97057062
5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid
CID 10851449
tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58501743
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
CID 58310114
tert-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate
CID 139893826
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-(1-aminocyclopentyl)pyrrolidine-1-carboxylate
CID 115071770
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
methyl 5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 10542976

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate (CID 90202082) is tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(I)c(I)n1N.
What is the InChIKey of tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is GXOKYDPOXLTINU-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18I2N4O2/c1-12(2,3)20-11(19)17-6-4-5-7(17)10-16-8(13)9(14)18(10)15/h7H,4-6,15H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 504.11 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90202082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).