1-pyridin-4-ylethyl adamantane-1-carboxylate

C18H23NO2 — CID 23355087

IUPAC1-pyridin-4-ylethyl adamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIInChI=1S/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3
InChIKeyUUOZAEVZNHYAIZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.90
Rot. Bonds3

About 1-pyridin-4-ylethyl adamantane-1-carboxylate

1-pyridin-4-ylethyl adamantane-1-carboxylate (PubChem CID 23355087) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-pyridin-4-ylethyl adamantane-1-carboxylate.

Molecular Properties

Compound Name1-pyridin-4-ylethyl adamantane-1-carboxylate
PubChem CID23355087
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name1-pyridin-4-ylethyl adamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIInChI=1S/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3
InChIKeyUUOZAEVZNHYAIZ-UHFFFAOYSA-N
XLogP3.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-ylethyl adamantane-1-carboxylate?
The IUPAC name of 1-pyridin-4-ylethyl adamantane-1-carboxylate (CID 23355087) is 1-pyridin-4-ylethyl adamantane-1-carboxylate.
What is the SMILES notation for 1-pyridin-4-ylethyl adamantane-1-carboxylate?
The canonical SMILES for 1-pyridin-4-ylethyl adamantane-1-carboxylate is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1.
What is the InChIKey of 1-pyridin-4-ylethyl adamantane-1-carboxylate?
The InChIKey is UUOZAEVZNHYAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3.
What are the key properties of 1-pyridin-4-ylethyl adamantane-1-carboxylate?
1-pyridin-4-ylethyl adamantane-1-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-ylethyl adamantane-1-carboxylate is sourced from PubChem (CID 23355087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).