tert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate

C16H26ClNO2 — CID 22620175

IUPACtert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate
SMILESCCCCCCC1C=C(Cl)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26ClNO2/c1-5-6-7-8-9-14-12-13(17)10-11-18(14)15(19)20-16(2,3)4/h10-12,14H,5-9H2,1-4H3
InChIKeyPBXBATMEOARJEJ-UHFFFAOYSA-N
MW299.84 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate

tert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate (PubChem CID 22620175) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate
PubChem CID22620175
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Nametert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate
SMILESCCCCCCC1C=C(Cl)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26ClNO2/c1-5-6-7-8-9-14-12-13(17)10-11-18(14)15(19)20-16(2,3)4/h10-12,14H,5-9H2,1-4H3
InChIKeyPBXBATMEOARJEJ-UHFFFAOYSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.84
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate (CID 22620175) is tert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate is CCCCCCC1C=C(Cl)C=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate?
The InChIKey is PBXBATMEOARJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-5-6-7-8-9-14-12-13(17)10-11-18(14)15(19)20-16(2,3)4/h10-12,14H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate?
tert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate has a molecular weight of 299.84 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-hexyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 22620175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).