CAS 130194-96-6

1 2D Structure

CAS 130194-96-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

2.1.2 InChI

InChI=1S/C16H19NO2/c1-11(12-6-4-3-5-7-12)17-14-9-8-13(10-14)15(17)16(18)19-2/h3-9,11,13-15H,10H2,1-2H3

2.1.3 InChI Key

PWUWUKQPSOGOPL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C1=CC=CC=C1)N2C3CC(C2C(=O)OC)C=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

2. Nsc652550

3. Schembl7794318

4. Methyl 3-(1-phenylethyl)-3-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

5. Methyl-n-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₉NO₂
Molecular Weight	257.33 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	257.141578849 g/mol
Monoisotopic Mass	257.141578849 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	373
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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