tert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate

C13H22IN3O2 — CID 59808428

IUPACtert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate
SMILESCC(C)(CCn1cnc(I)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22IN3O2/c1-12(2,3)19-11(18)16-13(4,5)6-7-17-8-10(14)15-9-17/h8-9H,6-7H2,1-5H3,(H,16,18)
InChIKeyJEJIMQJVZHCTHO-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.18
Rot. Bonds4

About tert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate

tert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate (PubChem CID 59808428) has the molecular formula C13H22IN3O2 and a molecular weight of 379.24 g/mol. Its IUPAC name is tert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate
PubChem CID59808428
Molecular FormulaC13H22IN3O2
Molecular Weight379.24 g/mol
Exact Mass379.08
IUPAC Nametert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate
SMILESCC(C)(CCn1cnc(I)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22IN3O2/c1-12(2,3)19-11(18)16-13(4,5)6-7-17-8-10(14)15-9-17/h8-9H,6-7H2,1-5H3,(H,16,18)
InChIKeyJEJIMQJVZHCTHO-UHFFFAOYSA-N
XLogP3.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-methyl-1H-imidazol-5-yl)carbamate
CID 545436
2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127044791
3,3-dimethylbutyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127045618
tert-butyl N-(1,2-dimethyl-1H-imidazol-4-yl)carbamate
CID 86684610
tert-butyl N-[2-(2-methylimidazol-1-yl)ethyl]carbamate
CID 75446422
tert-butyl N-[2-amino-1-(1-methyl-1H-imidazol-2-yl)ethyl]carbamate
CID 130760837
tert-butyl 3-amino-3-(1-methyl-1H-imidazol-2-yl)azetidine-1-carboxylate
CID 165762756
tert-Butyl [3-(1H-imidazol-1-yl)propyl]carbamate
CID 65143044
tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 172635123
tert-butyl N-[1-[[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate
CID 109551154
tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate
CID 109552136
tert-butyl N-(2,2-difluoro-3-imidazol-1-ylpropyl)carbamate
CID 167789187

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate (CID 59808428) is tert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate is CC(C)(CCn1cnc(I)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate?
The InChIKey is JEJIMQJVZHCTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3O2/c1-12(2,3)19-11(18)16-13(4,5)6-7-17-8-10(14)15-9-17/h8-9H,6-7H2,1-5H3,(H,16,18).
What are the key properties of tert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate?
tert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate has a molecular weight of 379.24 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 59808428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).