tert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate

C16H24INO3 — CID 12761811

IUPACtert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(C)(C)C)cc(I)c1O
InChIInChI=1S/C16H24INO3/c1-15(2,3)11-7-10(13(19)12(17)8-11)9-18-14(20)21-16(4,5)6/h7-8,19H,9H2,1-6H3,(H,18,20)
InChIKeyADNPSZZKQYULNJ-UHFFFAOYSA-N
MW405.28 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate

tert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate (PubChem CID 12761811) has the molecular formula C16H24INO3 and a molecular weight of 405.28 g/mol. Its IUPAC name is tert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate
PubChem CID12761811
Molecular FormulaC16H24INO3
Molecular Weight405.28 g/mol
Exact Mass405.08
IUPAC Nametert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(C)(C)C)cc(I)c1O
InChIInChI=1S/C16H24INO3/c1-15(2,3)11-7-10(13(19)12(17)8-11)9-18-14(20)21-16(4,5)6/h7-8,19H,9H2,1-6H3,(H,18,20)
InChIKeyADNPSZZKQYULNJ-UHFFFAOYSA-N
XLogP4.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate (CID 12761811) is tert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(C(C)(C)C)cc(I)c1O.
What is the InChIKey of tert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate?
The InChIKey is ADNPSZZKQYULNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24INO3/c1-15(2,3)11-7-10(13(19)12(17)8-11)9-18-14(20)21-16(4,5)6/h7-8,19H,9H2,1-6H3,(H,18,20).
What are the key properties of tert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate?
tert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate has a molecular weight of 405.28 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-tert-butyl-2-hydroxy-3-iodophenyl)methyl]carbamate is sourced from PubChem (CID 12761811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).