tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

C12H18IN3O2 — CID 58501743

IUPACtert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(I)[nH]1
InChIInChI=1S/C12H18IN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyNSXDWECYTNLRMJ-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 58501743) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID58501743
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Nametert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(I)[nH]1
InChIInChI=1S/C12H18IN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyNSXDWECYTNLRMJ-UHFFFAOYSA-N
XLogP3.09
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.09
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

tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 90201594
tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 158836461
butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 67151235
tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66982217
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl (2S)-2-[5-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 155068661
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67517415
tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58427078
tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 140776184
(2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 141310537
tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate
CID 76804833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (CID 58501743) is tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(I)[nH]1.
What is the InChIKey of tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is NSXDWECYTNLRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 363.20 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58501743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).