tert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate

C11H15BrN2O2 — CID 166000456

IUPACtert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNc1cccc(Br)n1
InChIInChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)7-13-9-6-4-5-8(12)14-9/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyZOYFNJNTLGZAFU-UHFFFAOYSA-N
MW287.16 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate

tert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate (PubChem CID 166000456) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is tert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate
PubChem CID166000456
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Nametert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNc1cccc(Br)n1
InChIInChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)7-13-9-6-4-5-8(12)14-9/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyZOYFNJNTLGZAFU-UHFFFAOYSA-N
XLogP2.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 52.60
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 2-[(6-bromo-2-pyridinyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate (CID 166000456) is tert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate is CC(C)(C)OC(=O)CNc1cccc(Br)n1.
What is the InChIKey of tert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate?
The InChIKey is ZOYFNJNTLGZAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)7-13-9-6-4-5-8(12)14-9/h4-6H,7H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate?
tert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate has a molecular weight of 287.16 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-bromo-2-pyridinyl)amino]acetate is sourced from PubChem (CID 166000456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).