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Chemistry

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Also known as: 635724-55-9, (s,s)-reboxetine succinate, Esreboxetine succinate [usan], Pnu-165442g, Xqo13w6och, (+)-(2s)-2-((s)-(2-ethoxyphenoxy)phenylmethyl)morpholine hydrogen butanedioate

Molecular Formula

C₂₃H₂₉NO₇

Molecular Weight

431.5 g/mol

InChI Key

YXZTUOWIYOESGT-HLRBRJAUSA-N

FDA UNII

XQO13W6OCH

1 2D Structure

Esreboxetine Succinate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

butanedioic acid;(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine

2.1.2 InChI

InChI=1S/C19H23NO3.C4H6O4/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;5-3(6)1-2-4(7)8/h3-11,18-20H,2,12-14H2,1H3;1-2H2,(H,5,6)(H,7,8)/t18-,19-;/m0./s1

2.1.3 InChI Key

YXZTUOWIYOESGT-HLRBRJAUSA-N

2.1.4 Canonical SMILES

CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3.C(CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3.C(CC(=O)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

XQO13W6OCH

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 635724-55-9

2. (s,s)-reboxetine Succinate

3. Esreboxetine Succinate [usan]

4. Pnu-165442g

5. Xqo13w6och

6. (+)-(2s)-2-((s)-(2-ethoxyphenoxy)phenylmethyl)morpholine Hydrogen Butanedioate

7. Esreboxetine Succinate (usan)

8. Butanedioic Acid, Compd. With (2s)-2-((s)-(2-ethoxyphenoxy)phenylmethyl)morpholine (1:1)

9. Unii-xqo13w6och

10. (s)-reboxetine Succinate

11. Schembl6197095

12. Chembl2103809

13. Ac-725

14. Akos025402268

15. D09341

16. 724s559

17. Q27293964

18. Butanedioic Acid;(2s)-2-[(s)-(2-ethoxyphenoxy)-phenylmethyl]morpholine

2.4 Create Date

2008-03-24

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₉NO₇
Molecular Weight	431.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	431.19440226 g/mol
Monoisotopic Mass	431.19440226 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	425
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	2