1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

C16H23NO3 — CID 23239001

IUPAC1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC12CCC(C(=O)N3CC=CCC3)(C(=O)OC1)C2(C)C
InChIInChI=1S/C16H23NO3/c1-14(2)15(3)7-8-16(14,13(19)20-11-15)12(18)17-9-5-4-6-10-17/h4-5H,6-11H2,1-3H3
InChIKeyLIKIBFBKXDHFJY-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.14
Rot. Bonds1

About 1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (PubChem CID 23239001) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
PubChem CID23239001
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC12CCC(C(=O)N3CC=CCC3)(C(=O)OC1)C2(C)C
InChIInChI=1S/C16H23NO3/c1-14(2)15(3)7-8-16(14,13(19)20-11-15)12(18)17-9-5-4-6-10-17/h4-5H,6-11H2,1-3H3
InChIKeyLIKIBFBKXDHFJY-UHFFFAOYSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of 1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (CID 23239001) is 1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is CC12CCC(C(=O)N3CC=CCC3)(C(=O)OC1)C2(C)C.
What is the InChIKey of 1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is LIKIBFBKXDHFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-14(2)15(3)7-8-16(14,13(19)20-11-15)12(18)17-9-5-4-6-10-17/h4-5H,6-11H2,1-3H3.
What are the key properties of 1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 277.36 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 23239001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).