CAS 90657-55-9

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Chemistry

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Also known as: 90657-55-9, H-chpro-oh.hcl, (2s,4s)-4-cyclohexylpyrrolidine-2-carboxylic acid hydrochloride, Trans-4-cyclohexyl-l-proline, hcl, L-proline, 4-cyclohexyl-, hydrochloride, (4s)-, (4s)-4-cyclohexyl-l-proline hydrochloride

Molecular Formula

C₁₁H₂₀ClNO₂

Molecular Weight

233.73 g/mol

InChI Key

BHGFUQJUTOVQOS-UXQCFNEQSA-N

1 2D Structure

CAS 90657-55-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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

2.1.3 InChI Key

BHGFUQJUTOVQOS-UXQCFNEQSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 90657-55-9

2. H-chpro-oh.hcl

3. (2s,4s)-4-cyclohexylpyrrolidine-2-carboxylic Acid Hydrochloride

4. Trans-4-cyclohexyl-l-proline, Hcl

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

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

7. (2s,4s)-4-cyclohexylpyrrolidine-2-carboxylic Acid;hydrochloride

8. Trans-4-cyclohexyl Proline Hcl

9. Trans-4-cyclohexyl-l-proline Monohydrochloride

10. Ec 419-160-1

11. Schembl3418559

12. Dtxsid90510300

13. Mfcd08704794

14. Akos015843984

15. Akos015898070

16. Ac-6231

17. Cs-w006093

18. Gs-3299

19. Hy-w006093

20. (trans)-4-cyclohexyl-l-proline Hydrochloride

21. 657c559

22. (4s)-4-cyclohexyl-l-proline Hydrochloride (1:1)

23. J-525020

24. (4s)-4-cyclohexyl-l-proline--hydrogen Chloride (1/1)

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₀ClNO₂
Molecular Weight	233.73 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	233.1182566 g/mol
Monoisotopic Mass	233.1182566 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	15
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	2