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

C12H17I2N3O2 — CID 66982217

IUPACtert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(I)c(I)[nH]1
InChIInChI=1S/C12H17I2N3O2/c1-12(2,3)19-11(18)17-6-4-5-7(17)10-15-8(13)9(14)16-10/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyRZHQQKLTEUNRSC-UHFFFAOYSA-N
MW489.10 g/mol
LogP3.69
Rot. Bonds1

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

tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 66982217) has the molecular formula C12H17I2N3O2 and a molecular weight of 489.10 g/mol. Its IUPAC name is tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID66982217
Molecular FormulaC12H17I2N3O2
Molecular Weight489.10 g/mol
Exact Mass488.94
IUPAC Nametert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(I)c(I)[nH]1
InChIInChI=1S/C12H17I2N3O2/c1-12(2,3)19-11(18)17-6-4-5-7(17)10-15-8(13)9(14)16-10/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyRZHQQKLTEUNRSC-UHFFFAOYSA-N
XLogP3.69
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.10
LogP ≤ 53.69
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

butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 67172444
tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58501743
tert-butyl (2S)-2-(4,5-diethyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970080
tert-butyl 2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970187
tert-butyl (2S)-2-(4-methyl-1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970203
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 90201594
tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate
CID 90202082
tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate
CID 76804833
tert-butyl 2-(4-methyl-4,6-dihydro-1H-furo[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970356
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (CID 66982217) is tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc(I)c(I)[nH]1.
What is the InChIKey of tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is RZHQQKLTEUNRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17I2N3O2/c1-12(2,3)19-11(18)17-6-4-5-7(17)10-15-8(13)9(14)16-10/h7H,4-6H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 489.10 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66982217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).