tert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate

C11H14ClNO3 — CID 161417191

IUPACtert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(Cl)n1
InChIInChI=1S/C11H14ClNO3/c1-11(2,3)16-10(14)7-15-9-6-4-5-8(12)13-9/h4-6H,7H2,1-3H3
InChIKeyZQYSJGZTEROBSQ-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.46
Rot. Bonds3

About tert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate

tert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate (PubChem CID 161417191) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is tert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate
PubChem CID161417191
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Nametert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(Cl)n1
InChIInChI=1S/C11H14ClNO3/c1-11(2,3)16-10(14)7-15-9-6-4-5-8(12)13-9/h4-6H,7H2,1-3H3
InChIKeyZQYSJGZTEROBSQ-UHFFFAOYSA-N
XLogP2.46
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.46
H-Bond Donors ≤ 50
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-chloro-2-pyridinyl)oxy]acetate?
The IUPAC name of tert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate (CID 161417191) is tert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate.
What is the SMILES notation for tert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate?
The canonical SMILES for tert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate is CC(C)(C)OC(=O)COc1cccc(Cl)n1.
What is the InChIKey of tert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate?
The InChIKey is ZQYSJGZTEROBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-11(2,3)16-10(14)7-15-9-6-4-5-8(12)13-9/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate?
tert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate has a molecular weight of 243.69 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-chloro-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 161417191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).