CAS 54631-24-2

1 2D Structure

CAS 54631-24-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetic acid

2.1.2 InChI

InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)/t11-,12-/m0/s1

2.1.3 InChI Key

INGSNVSERUZOAK-RYUDHWBXSA-N

2.1.4 Canonical SMILES

C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O

2.1.5 Isomeric SMILES

C1CCN[C@@H](C1)[C@H](C2=CC=CC=C2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. L-threo-ritalinic Acid

2. 129389-68-0

3. Dl-threo-ritalinic Acid

4. 54631-24-2

5. (2s)-2-phenyl-2-[(2s)-piperidin-2-yl]acetic Acid

6. Dl-threo-ritalinic Acidsee R533110

7. Schembl12550069

8. See R533110""

9. Dtxsid301314194

10. Zinc2572599

11. A902875

12. J-005673

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇NO₂
Molecular Weight	219.28 g/mol
XLogP3	-2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	219.125928785 g/mol
Monoisotopic Mass	219.125928785 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	236
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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