tert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate

C13H17BrN2O4 — CID 89367852

IUPACtert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)CO)c1cccc(CBr)n1
InChIInChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(19)16(11(18)8-17)10-6-4-5-9(7-14)15-10/h4-6,17H,7-8H2,1-3H3
InChIKeyLNQYOWCTZCINMR-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.24
Rot. Bonds3

About tert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate

tert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate (PubChem CID 89367852) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is tert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate
PubChem CID89367852
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Nametert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)CO)c1cccc(CBr)n1
InChIInChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(19)16(11(18)8-17)10-6-4-5-9(7-14)15-10/h4-6,17H,7-8H2,1-3H3
InChIKeyLNQYOWCTZCINMR-UHFFFAOYSA-N
XLogP2.24
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate?
The IUPAC name of tert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate (CID 89367852) is tert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate.
What is the SMILES notation for tert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate?
The canonical SMILES for tert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate is CC(C)(C)OC(=O)N(C(=O)CO)c1cccc(CBr)n1.
What is the InChIKey of tert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate?
The InChIKey is LNQYOWCTZCINMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(19)16(11(18)8-17)10-6-4-5-9(7-14)15-10/h4-6,17H,7-8H2,1-3H3.
What are the key properties of tert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate?
tert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate has a molecular weight of 345.19 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(bromomethyl)-2-pyridinyl]-N-(2-hydroxyacetyl)carbamate is sourced from PubChem (CID 89367852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).