tert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate

C11H15BrN2O3 — CID 121223064

IUPACtert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(Br)n1
InChIInChI=1S/C11H15BrN2O3/c1-11(2,3)17-10(15)13-7-5-6-8(16-4)14-9(7)12/h5-6H,1-4H3,(H,13,15)
InChIKeyALOXPFRSCMRUDW-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate

tert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate (PubChem CID 121223064) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate
PubChem CID121223064
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Nametert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(Br)n1
InChIInChI=1S/C11H15BrN2O3/c1-11(2,3)17-10(15)13-7-5-6-8(16-4)14-9(7)12/h5-6H,1-4H3,(H,13,15)
InChIKeyALOXPFRSCMRUDW-UHFFFAOYSA-N
XLogP3.20
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate (CID 121223064) is tert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate is COc1ccc(NC(=O)OC(C)(C)C)c(Br)n1.
What is the InChIKey of tert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate?
The InChIKey is ALOXPFRSCMRUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-11(2,3)17-10(15)13-7-5-6-8(16-4)14-9(7)12/h5-6H,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate?
tert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate has a molecular weight of 303.16 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromo-6-methoxy-3-pyridinyl)carbamate is sourced from PubChem (CID 121223064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).