1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate

C19H25NO2 — CID 10380012

IUPAC1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate
SMILESCC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIInChI=1S/C19H25NO2/c1-18(2,16-4-3-5-20-12-16)17(21)22-19-9-13-6-14(10-19)8-15(7-13)11-19/h3-5,12-15H,6-11H2,1-2H3
InChIKeyUCAOECOTTLTKLR-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.87
Rot. Bonds3

About 1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate

1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate (PubChem CID 10380012) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate
PubChem CID10380012
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate
SMILESCC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIInChI=1S/C19H25NO2/c1-18(2,16-4-3-5-20-12-16)17(21)22-19-9-13-6-14(10-19)8-15(7-13)11-19/h3-5,12-15H,6-11H2,1-2H3
InChIKeyUCAOECOTTLTKLR-UHFFFAOYSA-N
XLogP3.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate?
The IUPAC name of 1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate (CID 10380012) is 1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate.
What is the SMILES notation for 1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate?
The canonical SMILES for 1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate is CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)c1cccnc1.
What is the InChIKey of 1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate?
The InChIKey is UCAOECOTTLTKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-18(2,16-4-3-5-20-12-16)17(21)22-19-9-13-6-14(10-19)8-15(7-13)11-19/h3-5,12-15H,6-11H2,1-2H3.
What are the key properties of 1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate?
1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate has a molecular weight of 299.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-methyl-2-pyridin-3-ylpropanoate is sourced from PubChem (CID 10380012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).