tert-butyl N-(4-iodo-3-methoxyphenyl)carbamate

C12H16INO3 — CID 130706989

IUPACtert-butyl N-(4-iodo-3-methoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)ccc1I
InChIInChI=1S/C12H16INO3/c1-12(2,3)17-11(15)14-8-5-6-9(13)10(7-8)16-4/h5-7H,1-4H3,(H,14,15)
InChIKeyVNINTXNLAZTBDV-UHFFFAOYSA-N
MW349.17 g/mol
LogP3.65
Rot. Bonds2

About tert-butyl N-(4-iodo-3-methoxyphenyl)carbamate

tert-butyl N-(4-iodo-3-methoxyphenyl)carbamate (PubChem CID 130706989) has the molecular formula C12H16INO3 and a molecular weight of 349.17 g/mol. Its IUPAC name is tert-butyl N-(4-iodo-3-methoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-iodo-3-methoxyphenyl)carbamate
PubChem CID130706989
Molecular FormulaC12H16INO3
Molecular Weight349.17 g/mol
Exact Mass349.02
IUPAC Nametert-butyl N-(4-iodo-3-methoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)ccc1I
InChIInChI=1S/C12H16INO3/c1-12(2,3)17-11(15)14-8-5-6-9(13)10(7-8)16-4/h5-7H,1-4H3,(H,14,15)
InChIKeyVNINTXNLAZTBDV-UHFFFAOYSA-N
XLogP3.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 53.65
H-Bond Donors ≤ 51
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-(4-iodo-3-methoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-(4-iodo-3-methoxyphenyl)carbamate (CID 130706989) is tert-butyl N-(4-iodo-3-methoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-iodo-3-methoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-iodo-3-methoxyphenyl)carbamate is COc1cc(NC(=O)OC(C)(C)C)ccc1I.
What is the InChIKey of tert-butyl N-(4-iodo-3-methoxyphenyl)carbamate?
The InChIKey is VNINTXNLAZTBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO3/c1-12(2,3)17-11(15)14-8-5-6-9(13)10(7-8)16-4/h5-7H,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-(4-iodo-3-methoxyphenyl)carbamate?
tert-butyl N-(4-iodo-3-methoxyphenyl)carbamate has a molecular weight of 349.17 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-iodo-3-methoxyphenyl)carbamate is sourced from PubChem (CID 130706989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).