2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H23NO2 — CID 22955728

IUPAC2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCN1CCCCC1)C1CC2C=CC1C2
InChIInChI=1S/C15H23NO2/c17-15(14-11-12-4-5-13(14)10-12)18-9-8-16-6-2-1-3-7-16/h4-5,12-14H,1-3,6-11H2
InChIKeyJNDNVTKPLWVOLS-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.23
Rot. Bonds4

About 2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22955728) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22955728
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCN1CCCCC1)C1CC2C=CC1C2
InChIInChI=1S/C15H23NO2/c17-15(14-11-12-4-5-13(14)10-12)18-9-8-16-6-2-1-3-7-16/h4-5,12-14H,1-3,6-11H2
InChIKeyJNDNVTKPLWVOLS-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrolidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18463283
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770501
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770545
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethanesulfonate
CID 140586122
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 174980269
4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012012
3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58816853
2-O-(2-methoxyethyl) 1-O-(2-piperidin-1-ylethyl) cyclohexane-1,2-dicarboxylate
CID 164933243

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22955728) is 2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCN1CCCCC1)C1CC2C=CC1C2.
What is the InChIKey of 2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JNDNVTKPLWVOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c17-15(14-11-12-4-5-13(14)10-12)18-9-8-16-6-2-1-3-7-16/h4-5,12-14H,1-3,6-11H2.
What are the key properties of 2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 249.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22955728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).