tert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid

C15H18INO3 — CID 67323537

IUPACtert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid
SMILESCC(C)(C)N(CCc1coc2ccc(I)cc12)C(=O)O
InChIInChI=1S/C15H18INO3/c1-15(2,3)17(14(18)19)7-6-10-9-20-13-5-4-11(16)8-12(10)13/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKeyGTFMHKOESIAYKJ-UHFFFAOYSA-N
MW387.22 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid

tert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid (PubChem CID 67323537) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is tert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid
PubChem CID67323537
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Nametert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid
SMILESCC(C)(C)N(CCc1coc2ccc(I)cc12)C(=O)O
InChIInChI=1S/C15H18INO3/c1-15(2,3)17(14(18)19)7-6-10-9-20-13-5-4-11(16)8-12(10)13/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKeyGTFMHKOESIAYKJ-UHFFFAOYSA-N
XLogP4.36
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 54.36
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-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid (CID 67323537) is tert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid is CC(C)(C)N(CCc1coc2ccc(I)cc12)C(=O)O.
What is the InChIKey of tert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid?
The InChIKey is GTFMHKOESIAYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO3/c1-15(2,3)17(14(18)19)7-6-10-9-20-13-5-4-11(16)8-12(10)13/h4-5,8-9H,6-7H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid?
tert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid has a molecular weight of 387.22 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(5-iodo-1-benzofuran-3-yl)ethyl]carbamic acid is sourced from PubChem (CID 67323537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).