CAS 103201-78-1

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Chemistry

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Also known as: 103201-78-1, (2s,4s)-4-cyclohexylpyrrolidine-2-carboxylic acid, H-chpro-oh, 130092-20-5, L-proline, 4-cyclohexyl-, (4s)-, (4s)-4-cyclohexyl-l-proline

Molecular Formula

C₁₁H₁₉NO₂

Molecular Weight

197.27 g/mol

InChI Key

XRZWVSXEDRYQGC-ZJUUUORDSA-N

1 2D Structure

CAS 103201-78-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1

2.1.3 InChI Key

XRZWVSXEDRYQGC-ZJUUUORDSA-N

2.1.4 Canonical SMILES

C1CCC(CC1)C2CC(NC2)C(=O)O

2.1.5 Isomeric SMILES

C1CCC(CC1)[C@@H]2C[C@H](NC2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 103201-78-1

2. (2s,4s)-4-cyclohexylpyrrolidine-2-carboxylic Acid

3. H-chpro-oh

4. 130092-20-5

5. L-proline, 4-cyclohexyl-, (4s)-

6. (4s)-4-cyclohexyl-l-proline

7. (2s,4s)-4-cyclohexyl-pyrrolidine-2-carboxylic Acid

8. Mfcd08061929

9. 4beta-cyclohexyl-l-proline

10. Ec 600-406-3

11. Schembl2238814

12. Chembl4091905

13. (trans)-4-cyclohexyl-l-proline

14. Dtxsid70431160

15. Ac8034

16. Zinc21984673

17. Akos006287624

18. Akos015840728

19. Ac-7636

20. Ds-13893

21. Cs-0042526

22. En300-91503

23. Trans-4-cyclohexylpyrrolidine-2-carboxylicacid

24. Trans-4-cyclohexylpyrrolidine-2-carboxylic Acid

25. 201c781

26. A800690

27. Q-102535

28. Q27464420

29. 4-cyclohexylpyrrolidine-2-carboxylic Acid;trans-4-cyclohexyl-l-proline

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₉NO₂
Molecular Weight	197.27 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	197.141578849 g/mol
Monoisotopic Mass	197.141578849 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	211
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