tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate

C12H16ClNO2 — CID 166815331

IUPACtert-butyl 6-chloro-2-ethylpyridine-3-carboxylate
SMILESCCc1nc(Cl)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C12H16ClNO2/c1-5-9-8(6-7-10(13)14-9)11(15)16-12(2,3)4/h6-7H,5H2,1-4H3
InChIKeyFYUZZXDBHIMAQN-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate

tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate (PubChem CID 166815331) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-2-ethylpyridine-3-carboxylate
PubChem CID166815331
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Nametert-butyl 6-chloro-2-ethylpyridine-3-carboxylate
SMILESCCc1nc(Cl)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C12H16ClNO2/c1-5-9-8(6-7-10(13)14-9)11(15)16-12(2,3)4/h6-7H,5H2,1-4H3
InChIKeyFYUZZXDBHIMAQN-UHFFFAOYSA-N
XLogP3.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 6-chloro-2-ethylpyridine-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

Related Compounds

tert-butyl 6-chloro-2-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]ethyl]pyridine-3-carboxylate
CID 166524921
2-hydroxypropan-2-yl 2,6-dichloropyridine-3-carboxylate
CID 143641342
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
tert-butyl 4-[(6-chloro-2-ethyl-3-pyridinyl)methyl]-4-methylpiperidine-1-carboxylate
CID 143781185
N-butyl-6-chloro-2-ethyl-N-methylpyridine-3-carboxamide
CID 135294038
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
tert-butyl 2,3-dichloro-4-hydroxybenzoate
CID 69417819
tert-butyl 6-amino-2-fluoropyridine-3-carboxylate
CID 21467261
tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate
CID 54458819
tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate
CID 123936275
tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate (CID 166815331) is tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate is CCc1nc(Cl)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate?
The InChIKey is FYUZZXDBHIMAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-5-9-8(6-7-10(13)14-9)11(15)16-12(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate?
tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate has a molecular weight of 241.72 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-2-ethylpyridine-3-carboxylate is sourced from PubChem (CID 166815331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).