(2S)-1-Methyl-2-phenylpyrrolidine - CAS 58166-86-2

Technical Data

IUPAC Name:	(2S)-1-methyl-2-phenylpyrrolidine
Description:	(2S)-1-Methyl-2-phenylpyrrolidine is an analogue of Nicotine (N412450), the neuroactive component of tobacco that maintains tobacco dependence. (2S)-1-Methyl-2-phenylpyrrolidine is also known to compete with nicotine in demethylation reactions.
Molecular Weight:	161.24
Molecular Formula:	C11H15N
Canonical SMILES:	CN1CCCC1C2=CC=CC=C2
InChI:	InChI=1S/C11H15N/c1-12-9-5-8-11(12)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3/t11-/m0/s1
InChI Key:	RUJFIXHHAWJMRM-NSHDSACASA-N
References:	Mesnard, F., et al. Plant Sci., 161, 1011 (2001); Pianezza, M., et al. Nature, 393, 750 (1998); Pidoplichko, V., et al. Nature, 390, 401 (1997).

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	161.120449483
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	161.120449483
Rotatable Bond Count:	1
Topological Polar Surface Area:	3.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3