1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid

C17H25NO5 — CID 131887909

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid
SMILESO=C(CCN1CCCCC1)C1CC2C=CC1C2.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO.C2H2O4/c17-15(6-9-16-7-2-1-3-8-16)14-11-12-4-5-13(14)10-12;3-1(4)2(5)6/h4-5,12-14H,1-3,6-11H2;(H,3,4)(H,5,6)
InChIKeyDBNZFHIBCZETBL-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.80
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid (PubChem CID 131887909) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid
PubChem CID131887909
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid
SMILESO=C(CCN1CCCCC1)C1CC2C=CC1C2.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO.C2H2O4/c17-15(6-9-16-7-2-1-3-8-16)14-11-12-4-5-13(14)10-12;3-1(4)2(5)6/h4-5,12-14H,1-3,6-11H2;(H,3,4)(H,5,6)
InChIKeyDBNZFHIBCZETBL-UHFFFAOYSA-N
XLogP1.80
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid (CID 131887909) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid is O=C(CCN1CCCCC1)C1CC2C=CC1C2.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid?
The InChIKey is DBNZFHIBCZETBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO.C2H2O4/c17-15(6-9-16-7-2-1-3-8-16)14-11-12-4-5-13(14)10-12;3-1(4)2(5)6/h4-5,12-14H,1-3,6-11H2;(H,3,4)(H,5,6).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid has a molecular weight of 323.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-piperidin-1-ylpropan-1-one;oxalic acid is sourced from PubChem (CID 131887909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).