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

C21H36ClNO2 — CID 14892331

IUPACtert-butyl 4-chloro-2-undecyl-2H-pyridine-1-carboxylate
SMILESCCCCCCCCCCCC1C=C(Cl)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H36ClNO2/c1-5-6-7-8-9-10-11-12-13-14-19-17-18(22)15-16-23(19)20(24)25-21(2,3)4/h15-17,19H,5-14H2,1-4H3
InChIKeyOEXXCRFBTUGSBS-UHFFFAOYSA-N
MW369.98 g/mol
LogP7.16
Rot. Bonds10

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

tert-butyl 4-chloro-2-undecyl-2H-pyridine-1-carboxylate (PubChem CID 14892331) has the molecular formula C21H36ClNO2 and a molecular weight of 369.98 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-undecyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-undecyl-2H-pyridine-1-carboxylate
PubChem CID14892331
Molecular FormulaC21H36ClNO2
Molecular Weight369.98 g/mol
Exact Mass369.24
IUPAC Nametert-butyl 4-chloro-2-undecyl-2H-pyridine-1-carboxylate
SMILESCCCCCCCCCCCC1C=C(Cl)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H36ClNO2/c1-5-6-7-8-9-10-11-12-13-14-19-17-18(22)15-16-23(19)20(24)25-21(2,3)4/h15-17,19H,5-14H2,1-4H3
InChIKeyOEXXCRFBTUGSBS-UHFFFAOYSA-N
XLogP7.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.98
LogP ≤ 57.16
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-undecyl-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-undecyl-2H-pyridine-1-carboxylate (CID 14892331) is tert-butyl 4-chloro-2-undecyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-undecyl-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-undecyl-2H-pyridine-1-carboxylate is CCCCCCCCCCCC1C=C(Cl)C=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-chloro-2-undecyl-2H-pyridine-1-carboxylate?
The InChIKey is OEXXCRFBTUGSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36ClNO2/c1-5-6-7-8-9-10-11-12-13-14-19-17-18(22)15-16-23(19)20(24)25-21(2,3)4/h15-17,19H,5-14H2,1-4H3.
What are the key properties of tert-butyl 4-chloro-2-undecyl-2H-pyridine-1-carboxylate?
tert-butyl 4-chloro-2-undecyl-2H-pyridine-1-carboxylate has a molecular weight of 369.98 g/mol, XLogP of 7.16, 10 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-undecyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 14892331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).