(4-oxo-1-adamantyl) pyridine-3-carboxylate

C16H17NO3 — CID 14494833

IUPAC(4-oxo-1-adamantyl) pyridine-3-carboxylate
SMILESO=C(OC12CC3CC(C1)C(=O)C(C3)C2)c1cccnc1
InChIInChI=1S/C16H17NO3/c18-14-12-4-10-5-13(14)8-16(6-10,7-12)20-15(19)11-2-1-3-17-9-11/h1-3,9-10,12-13H,4-8H2
InChIKeySHLQMMCBEMLQAI-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.39
Rot. Bonds2

About (4-oxo-1-adamantyl) pyridine-3-carboxylate

(4-oxo-1-adamantyl) pyridine-3-carboxylate (PubChem CID 14494833) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) pyridine-3-carboxylate
PubChem CID14494833
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(4-oxo-1-adamantyl) pyridine-3-carboxylate
SMILESO=C(OC12CC3CC(C1)C(=O)C(C3)C2)c1cccnc1
InChIInChI=1S/C16H17NO3/c18-14-12-4-10-5-13(14)8-16(6-10,7-12)20-15(19)11-2-1-3-17-9-11/h1-3,9-10,12-13H,4-8H2
InChIKeySHLQMMCBEMLQAI-UHFFFAOYSA-N
XLogP2.39
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(pyridine-3-carbonyl)bicyclo[3.2.1]octane-2,4-dione
CID 58332847
N-(1-adamantyl)-N-methylpyridine-3-carboxamide
CID 2971348
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate
CID 67947071
(111C)methyl pyridine-3-carboxylate
CID 11309537
(2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate
CID 71308877
[10-(pyridine-3-carbonyloxy)-9-tricyclo[6.2.1.02,7]undecanyl] pyridine-3-carboxylate
CID 170673981
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate
CID 13140543
pyridine-3-carbonyl pyrimidine-5-carboxylate
CID 144515193
pyrrol-1-yl pyridine-3-carboxylate;hydrochloride
CID 174946460
pyridin-3-yl(spiro[3.3]heptan-2-yl)methanone
CID 164649275
N'-[2-(1-adamantyl)acetyl]pyridine-3-carbohydrazide
CID 26641233

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) pyridine-3-carboxylate?
The IUPAC name of (4-oxo-1-adamantyl) pyridine-3-carboxylate (CID 14494833) is (4-oxo-1-adamantyl) pyridine-3-carboxylate.
What is the SMILES notation for (4-oxo-1-adamantyl) pyridine-3-carboxylate?
The canonical SMILES for (4-oxo-1-adamantyl) pyridine-3-carboxylate is O=C(OC12CC3CC(C1)C(=O)C(C3)C2)c1cccnc1.
What is the InChIKey of (4-oxo-1-adamantyl) pyridine-3-carboxylate?
The InChIKey is SHLQMMCBEMLQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-14-12-4-10-5-13(14)8-16(6-10,7-12)20-15(19)11-2-1-3-17-9-11/h1-3,9-10,12-13H,4-8H2.
What are the key properties of (4-oxo-1-adamantyl) pyridine-3-carboxylate?
(4-oxo-1-adamantyl) pyridine-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) pyridine-3-carboxylate is sourced from PubChem (CID 14494833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).