CAS 123620-80-4

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Also known as: 123620-80-4, (1s,2r)-1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol, (1s,2r)-1-phenyl-2-(1-pyrrolidinyl)propan-1-ol, (1s,2r)-1-phenyl-2-pyrrolidin-1-yl-propan-1-ol, 56571-92-7, 56571-91-6

Molecular Formula

C₁₃H₁₉NO

Molecular Weight

205.30 g/mol

InChI Key

FZVHJGJBJLFWEX-DGCLKSJQSA-N

FDA UNII

79R77N139L

1 2D Structure

CAS 123620-80-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2R)-1-phenyl-2-pyrrolidin-1-ylpropan-1-ol

2.1.2 InChI

InChI=1S/C13H19NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3/t11-,13-/m1/s1

2.1.3 InChI Key

FZVHJGJBJLFWEX-DGCLKSJQSA-N

2.1.4 Canonical SMILES

CC(C(C1=CC=CC=C1)O)N2CCCC2

2.1.5 Isomeric SMILES

C[C@H]([C@H](C1=CC=CC=C1)O)N2CCCC2

2.2 Other Identifiers

2.2.1 UNII

79R77N139L

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 123620-80-4

2. (1s,2r)-1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol

3. (1s,2r)-1-phenyl-2-(1-pyrrolidinyl)propan-1-ol

4. (1s,2r)-1-phenyl-2-pyrrolidin-1-yl-propan-1-ol

5. 56571-92-7

6. 56571-91-6

7. (1s,2r)-1-phenyl-2-pyrrolidin-1-ylpropan-1-ol

8. 1-pyrrolidineethanol, Beta-methyl-alpha-phenyl-, (alphas,betar)-

9. 79r77n139l

10. 1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol, (1s,2r)-

11. (1s,2r)-(-)-2-(1-pyrrolidyl)-1-phenylpropan-1-ol

12. (1s,2r)-n,n-tetramethylenenorephedrine

13. Phenylpyrrolidinylpropanol

14. Schembl523547

15. Unii-79r77n139l

16. Zinc5019073

17. Mfcd02093492

18. Akos015840406

19. Ac-6585

20. Fs-2278

21. P1375

22. (1s,2r)-1-phenyl-2-pyrrolizino-1-propanol

23. (-)-threo-dihydro-alpha-pyrrolidinopropiophenone

24. A913368

25. Q27266772

26. (-)-threo-dihydro-.alpha.-pyrrolidinopropiophenone

27. (1s,2r)-1-phenyl-2-(1-pyrrolidinyl)-1-propanol, 98%

28. 1-pyrrolidineethanol, Beta-methyl-alpha-phenyl-, (s-(r*,s*))-

29. 1-pyrrolidineethanol, .beta.-methyl-.alpha.-phenyl-, (.alpha.s,.beta.r)-

30. 1-pyrrolidineethanol, .beta.-methyl-.alpha.-phenyl-, (s-(r*,s*))-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₉NO
Molecular Weight	205.30 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	205.146664230 g/mol
Monoisotopic Mass	205.146664230 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	183
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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