[2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate

C18H21NO3 — CID 4091565

IUPAC[2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIInChI=1S/C18H21NO3/c20-16(11-22-17(21)15-2-1-3-19-10-15)18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,10,12-14H,4-9,11H2
InChIKeyYQXJMWRBIUEHQT-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.02
Rot. Bonds4

About [2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate

[2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 4091565) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate
PubChem CID4091565
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIInChI=1S/C18H21NO3/c20-16(11-22-17(21)15-2-1-3-19-10-15)18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,10,12-14H,4-9,11H2
InChIKeyYQXJMWRBIUEHQT-UHFFFAOYSA-N
XLogP3.02
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate (CID 4091565) is [2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is YQXJMWRBIUEHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-16(11-22-17(21)15-2-1-3-19-10-15)18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,10,12-14H,4-9,11H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate?
[2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 4091565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).