tert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid

C13H22IN3O2 — CID 67315689

IUPACtert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(C)(C)CCn1cnc(I)c1
InChIInChI=1S/C13H22IN3O2/c1-12(2,3)17(11(18)19)13(4,5)6-7-16-8-10(14)15-9-16/h8-9H,6-7H2,1-5H3,(H,18,19)
InChIKeyJGSZHHDCANJUKO-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid

tert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid (PubChem CID 67315689) has the molecular formula C13H22IN3O2 and a molecular weight of 379.24 g/mol. Its IUPAC name is tert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid
PubChem CID67315689
Molecular FormulaC13H22IN3O2
Molecular Weight379.24 g/mol
Exact Mass379.08
IUPAC Nametert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(C)(C)CCn1cnc(I)c1
InChIInChI=1S/C13H22IN3O2/c1-12(2,3)17(11(18)19)13(4,5)6-7-16-8-10(14)15-9-16/h8-9H,6-7H2,1-5H3,(H,18,19)
InChIKeyJGSZHHDCANJUKO-UHFFFAOYSA-N
XLogP3.43
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid (CID 67315689) is tert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)C(C)(C)CCn1cnc(I)c1.
What is the InChIKey of tert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid?
The InChIKey is JGSZHHDCANJUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3O2/c1-12(2,3)17(11(18)19)13(4,5)6-7-16-8-10(14)15-9-16/h8-9H,6-7H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid?
tert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid has a molecular weight of 379.24 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(4-iodoimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67315689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).