tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate

C13H18INO2 — CID 58506895

IUPACtert-butyl N-[2-(4-iodophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(I)cc1
InChIInChI=1S/C13H18INO2/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyHAFQQTYACXHVFR-UHFFFAOYSA-N
MW347.20 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate

tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate (PubChem CID 58506895) has the molecular formula C13H18INO2 and a molecular weight of 347.20 g/mol. Its IUPAC name is tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-iodophenyl)ethyl]carbamate
PubChem CID58506895
Molecular FormulaC13H18INO2
Molecular Weight347.20 g/mol
Exact Mass347.04
IUPAC Nametert-butyl N-[2-(4-iodophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(I)cc1
InChIInChI=1S/C13H18INO2/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyHAFQQTYACXHVFR-UHFFFAOYSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-iodophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate (CID 58506895) is tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate?
The InChIKey is HAFQQTYACXHVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO2/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate?
tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate has a molecular weight of 347.20 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate is sourced from PubChem (CID 58506895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).