1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

2.1.2 InChI

InChI=1S/C10H14N2.C7H6O2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;8-7(9)6-4-2-1-3-5-6/h2,4,6,8,10H,3,5,7H2,1H3;1-5H,(H,8,9)/t10-;/m0./s1

2.1.3 InChI Key

VAUQRLHPXWYZRZ-PPHPATTJSA-N

2.1.4 Canonical SMILES

CN1CCCC1C2=CN=CC=C2.C1=CC=C(C=C1)C(=O)O

2.1.5 Isomeric SMILES

CN1CCC[C@H]1C2=CN=CC=C2.C1=CC=C(C=C1)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 88660-53-1

2. Schembl16242721

3. Dtxsid001337072

4. (s)-3-(1-methylpyrrolidin-2-yl)pyridine Benzoate

5. (s)-3-(1-methylpyrrolidin-2-yl)pyridinebenzoate

6. 3-[(2s)-1-methyl-2-pyrrolidinyl]pyridine Benzoate (1:1)

2.3 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₀N₂O₂
Molecular Weight	284.35 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	284.152477885 g/mol
Monoisotopic Mass	284.152477885 g/mol
Topological Polar Surface Area	53.4 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	250
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Nicotine Benzoate