tert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate

C11H15BrN2O2 — CID 70701046

IUPACtert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate
SMILESCc1cnc(NC(=O)OC(C)(C)C)c(Br)c1
InChIInChI=1S/C11H15BrN2O2/c1-7-5-8(12)9(13-6-7)14-10(15)16-11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
InChIKeyPACJVIUAFVTXFE-UHFFFAOYSA-N
MW287.16 g/mol
LogP3.50
Rot. Bonds1

About tert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate

tert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate (PubChem CID 70701046) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate
PubChem CID70701046
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Nametert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate
SMILESCc1cnc(NC(=O)OC(C)(C)C)c(Br)c1
InChIInChI=1S/C11H15BrN2O2/c1-7-5-8(12)9(13-6-7)14-10(15)16-11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
InChIKeyPACJVIUAFVTXFE-UHFFFAOYSA-N
XLogP3.50
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate (CID 70701046) is tert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate is Cc1cnc(NC(=O)OC(C)(C)C)c(Br)c1.
What is the InChIKey of tert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate?
The InChIKey is PACJVIUAFVTXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-7-5-8(12)9(13-6-7)14-10(15)16-11(2,3)4/h5-6H,1-4H3,(H,13,14,15).
What are the key properties of tert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate?
tert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate has a molecular weight of 287.16 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-5-methyl-2-pyridinyl)carbamate is sourced from PubChem (CID 70701046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).