CAS 93778-71-3

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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

2.1.3 InChI Key

KRQADKCTBWUTRW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCN(CC1)CCC(=O)C2CC3CC2C=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 93778-71-3

2. 1-(bicyclo(2.2.1)hept-5-en-2-yl)-3-piperidinopropan-1-one

3. Einecs 298-206-0

4. Schembl3900059

5. Dtxsid70917999

6. 1-(bicyclo[2.2.1]hept-5-en-2-yl)-3-piperidino-1-propanone

7. 1-(bicyclo[2.2.1]hept-5-en-2-yl)-3-(piperidin-1-yl)propan-1-one

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₃NO
Molecular Weight	233.35 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	233.177964357 g/mol
Monoisotopic Mass	233.177964357 g/mol
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	317
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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