1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one

C15H23NO — CID 71587744

IUPAC1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H23NO/c17-15(6-9-16-7-2-1-3-8-16)14-11-12-4-5-13(14)10-12/h4-5,12-14H,1-3,6-11H2/t12-,13+,14+/m1/s1
InChIKeyKRQADKCTBWUTRW-RDBSUJKOSA-N
MW233.35 g/mol
LogP2.64
Rot. Bonds4

About 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one

1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one (PubChem CID 71587744) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one
PubChem CID71587744
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H23NO/c17-15(6-9-16-7-2-1-3-8-16)14-11-12-4-5-13(14)10-12/h4-5,12-14H,1-3,6-11H2/t12-,13+,14+/m1/s1
InChIKeyKRQADKCTBWUTRW-RDBSUJKOSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one (CID 71587744) is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one is O=C(CCN1CCCCC1)[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one?
The InChIKey is KRQADKCTBWUTRW-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H23NO/c17-15(6-9-16-7-2-1-3-8-16)14-11-12-4-5-13(14)10-12/h4-5,12-14H,1-3,6-11H2/t12-,13+,14+/m1/s1.
What are the key properties of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one?
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one has a molecular weight of 233.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 71587744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).