tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate

C11H14ClNO3 — CID 121269748

IUPACtert-butyl 6-chloro-4-methoxypyridine-3-carboxylate
SMILESCOc1cc(Cl)ncc1C(=O)OC(C)(C)C
InChIInChI=1S/C11H14ClNO3/c1-11(2,3)16-10(14)7-6-13-9(12)5-8(7)15-4/h5-6H,1-4H3
InChIKeyBZTRPJCMSLEOPO-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate

tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate (PubChem CID 121269748) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-4-methoxypyridine-3-carboxylate
PubChem CID121269748
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Nametert-butyl 6-chloro-4-methoxypyridine-3-carboxylate
SMILESCOc1cc(Cl)ncc1C(=O)OC(C)(C)C
InChIInChI=1S/C11H14ClNO3/c1-11(2,3)16-10(14)7-6-13-9(12)5-8(7)15-4/h5-6H,1-4H3
InChIKeyBZTRPJCMSLEOPO-UHFFFAOYSA-N
XLogP2.70
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate (CID 121269748) is tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate is COc1cc(Cl)ncc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate?
The InChIKey is BZTRPJCMSLEOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-11(2,3)16-10(14)7-6-13-9(12)5-8(7)15-4/h5-6H,1-4H3.
What are the key properties of tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate?
tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate has a molecular weight of 243.69 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-4-methoxypyridine-3-carboxylate is sourced from PubChem (CID 121269748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).