tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate

C20H20INO3 — CID 102100683

IUPACtert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1oc2ccccc2c1I
InChIInChI=1S/C20H20INO3/c1-20(2,3)25-19(23)22(13-14-9-5-4-6-10-14)18-17(21)15-11-7-8-12-16(15)24-18/h4-12H,13H2,1-3H3
InChIKeySHVWVSRDUVHGKX-UHFFFAOYSA-N
MW449.29 g/mol
LogP5.98
Rot. Bonds3

About tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate

tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate (PubChem CID 102100683) has the molecular formula C20H20INO3 and a molecular weight of 449.29 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate
PubChem CID102100683
Molecular FormulaC20H20INO3
Molecular Weight449.29 g/mol
Exact Mass449.05
IUPAC Nametert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1oc2ccccc2c1I
InChIInChI=1S/C20H20INO3/c1-20(2,3)25-19(23)22(13-14-9-5-4-6-10-14)18-17(21)15-11-7-8-12-16(15)24-18/h4-12H,13H2,1-3H3
InChIKeySHVWVSRDUVHGKX-UHFFFAOYSA-N
XLogP5.98
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.29
LogP ≤ 55.98
H-Bond Donors ≤ 50
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 N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate (CID 102100683) is tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)c1oc2ccccc2c1I.
What is the InChIKey of tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate?
The InChIKey is SHVWVSRDUVHGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20INO3/c1-20(2,3)25-19(23)22(13-14-9-5-4-6-10-14)18-17(21)15-11-7-8-12-16(15)24-18/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate?
tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate has a molecular weight of 449.29 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(3-iodo-1-benzofuran-2-yl)carbamate is sourced from PubChem (CID 102100683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).