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

C13H20IN3O2 — CID 90201594

IUPACtert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1ncc(I)[nH]1
InChIInChI=1S/C13H20IN3O2/c1-13(2,3)19-12(18)17-7-5-4-6-9(17)11-15-8-10(14)16-11/h8-9H,4-7H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyVZRHVBOJVAOGRU-VIFPVBQESA-N
MW377.23 g/mol
LogP3.48
Rot. Bonds1

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

tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate (PubChem CID 90201594) has the molecular formula C13H20IN3O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
PubChem CID90201594
Molecular FormulaC13H20IN3O2
Molecular Weight377.23 g/mol
Exact Mass377.06
IUPAC Nametert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1ncc(I)[nH]1
InChIInChI=1S/C13H20IN3O2/c1-13(2,3)19-12(18)17-7-5-4-6-9(17)11-15-8-10(14)16-11/h8-9H,4-7H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyVZRHVBOJVAOGRU-VIFPVBQESA-N
XLogP3.48
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.48
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 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58501743
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-[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-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66982217
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58427078
tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67517415
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 (2S)-2-[3-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 59345130

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate (CID 90201594) is tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1c1ncc(I)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate?
The InChIKey is VZRHVBOJVAOGRU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20IN3O2/c1-13(2,3)19-12(18)17-7-5-4-6-9(17)11-15-8-10(14)16-11/h8-9H,4-7H2,1-3H3,(H,15,16)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate has a molecular weight of 377.23 g/mol, XLogP of 3.48, 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-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 90201594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).