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

C10H16IN3O2 — CID 59278896

IUPACtert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cnc(I)c1
InChIInChI=1S/C10H16IN3O2/c1-10(2,3)16-9(15)12-4-5-14-6-8(11)13-7-14/h6-7H,4-5H2,1-3H3,(H,12,15)
InChIKeyIKYNRNBOYRBPDV-UHFFFAOYSA-N
MW337.16 g/mol
LogP2.01
Rot. Bonds3

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

tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate (PubChem CID 59278896) has the molecular formula C10H16IN3O2 and a molecular weight of 337.16 g/mol. Its IUPAC name is tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate
PubChem CID59278896
Molecular FormulaC10H16IN3O2
Molecular Weight337.16 g/mol
Exact Mass337.03
IUPAC Nametert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cnc(I)c1
InChIInChI=1S/C10H16IN3O2/c1-10(2,3)16-9(15)12-4-5-14-6-8(11)13-7-14/h6-7H,4-5H2,1-3H3,(H,12,15)
InChIKeyIKYNRNBOYRBPDV-UHFFFAOYSA-N
XLogP2.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate (CID 59278896) is tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cnc(I)c1.
What is the InChIKey of tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate?
The InChIKey is IKYNRNBOYRBPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN3O2/c1-10(2,3)16-9(15)12-4-5-14-6-8(11)13-7-14/h6-7H,4-5H2,1-3H3,(H,12,15).
What are the key properties of tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate?
tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate has a molecular weight of 337.16 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-iodoimidazol-1-yl)ethyl]carbamate is sourced from PubChem (CID 59278896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).