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

C11H15BrN2O2 — CID 46739290

IUPACtert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncc(Br)c1
InChIInChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-6-8-4-9(12)7-13-5-8/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKeyVZPOHASZICQBDX-UHFFFAOYSA-N
MW287.16 g/mol
LogP2.87
Rot. Bonds2

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

tert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate (PubChem CID 46739290) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate
PubChem CID46739290
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Nametert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncc(Br)c1
InChIInChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-6-8-4-9(12)7-13-5-8/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKeyVZPOHASZICQBDX-UHFFFAOYSA-N
XLogP2.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate (CID 46739290) is tert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cncc(Br)c1.
What is the InChIKey of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate?
The InChIKey is VZPOHASZICQBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-6-8-4-9(12)7-13-5-8/h4-5,7H,6H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate?
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate has a molecular weight of 287.16 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 46739290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).