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Chemistry

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Also known as: Irl752, Irl-752, Js88rk5noi, 1227638-29-0, (s)-3-(2,3-difluorophenyl)-3-methoxypyrrolidine, (3s)-3-(2,3-difluorophenyl)-3-methoxypyrrolidine

Molecular Formula

C₁₁H₁₃F₂NO

Molecular Weight

213.22 g/mol

InChI Key

LJNFYMMXCXGFCP-LLVKDONJSA-N

FDA UNII

JS88RK5NOI

1 2D Structure

Pirepemat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-(2,3-difluorophenyl)-3-methoxypyrrolidine

2.1.2 InChI

InChI=1S/C11H13F2NO/c1-15-11(5-6-14-7-11)8-3-2-4-9(12)10(8)13/h2-4,14H,5-7H2,1H3/t11-/m1/s1

2.1.3 InChI Key

LJNFYMMXCXGFCP-LLVKDONJSA-N

2.1.4 Canonical SMILES

COC1(CCNC1)C2=C(C(=CC=C2)F)F

2.1.5 Isomeric SMILES

CO[C@@]1(CCNC1)C2=C(C(=CC=C2)F)F

2.2 Other Identifiers

2.2.1 UNII

JS88RK5NOI

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Irl752

2. Irl-752

3. Js88rk5noi

4. 1227638-29-0

5. (s)-3-(2,3-difluorophenyl)-3-methoxypyrrolidine

6. (3s)-3-(2,3-difluorophenyl)-3-methoxypyrrolidine

7. Pyrrolidine, 3-(2,3-difluorophenyl)-3-methoxy-, (+)-

8. Starbld0005378

9. Pirepemat [inn]

10. Unii-js88rk5noi

11. Chembl5095193

12. Schembl20563768

13. Gtpl11098

14. Irl 752

15. At34690

16. Ms-23167

17. Hy-137447

18. Cs-0138652

19. Pyrrolidine, 3-(2,3-difluorophenyl)-3-methoxy-, (3s)-

2.4 Create Date

2018-12-15

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃F₂NO
Molecular Weight	213.22 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	21.3
Heavy Atom Count	15
Formal Charge	0
Complexity	227
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	1