1-adamantyl 2-pyridin-3-ylpropanoate

C18H23NO2 — CID 10684551

IUPAC1-adamantyl 2-pyridin-3-ylpropanoate
SMILESCC(C(=O)OC12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIInChI=1S/C18H23NO2/c1-12(16-3-2-4-19-11-16)17(20)21-18-8-13-5-14(9-18)7-15(6-13)10-18/h2-4,11-15H,5-10H2,1H3
InChIKeyBYONNYNHGZKZBP-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.70
Rot. Bonds3

About 1-adamantyl 2-pyridin-3-ylpropanoate

1-adamantyl 2-pyridin-3-ylpropanoate (PubChem CID 10684551) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-adamantyl 2-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name1-adamantyl 2-pyridin-3-ylpropanoate
PubChem CID10684551
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name1-adamantyl 2-pyridin-3-ylpropanoate
SMILESCC(C(=O)OC12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIInChI=1S/C18H23NO2/c1-12(16-3-2-4-19-11-16)17(20)21-18-8-13-5-14(9-18)7-15(6-13)10-18/h2-4,11-15H,5-10H2,1H3
InChIKeyBYONNYNHGZKZBP-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-pyridin-3-ylpropanoate?
The IUPAC name of 1-adamantyl 2-pyridin-3-ylpropanoate (CID 10684551) is 1-adamantyl 2-pyridin-3-ylpropanoate.
What is the SMILES notation for 1-adamantyl 2-pyridin-3-ylpropanoate?
The canonical SMILES for 1-adamantyl 2-pyridin-3-ylpropanoate is CC(C(=O)OC12CC3CC(CC(C3)C1)C2)c1cccnc1.
What is the InChIKey of 1-adamantyl 2-pyridin-3-ylpropanoate?
The InChIKey is BYONNYNHGZKZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12(16-3-2-4-19-11-16)17(20)21-18-8-13-5-14(9-18)7-15(6-13)10-18/h2-4,11-15H,5-10H2,1H3.
What are the key properties of 1-adamantyl 2-pyridin-3-ylpropanoate?
1-adamantyl 2-pyridin-3-ylpropanoate has a molecular weight of 285.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-pyridin-3-ylpropanoate is sourced from PubChem (CID 10684551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).