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2D Structure
Also known as: 192214-05-4, (r)-1-cbz-beta-prolinol, (r)-benzyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate, (r)-1-cbz-3-hydroxymethylpyrrolidine, (r)-1-cbz-3-(hydroxymethyl)pyrrolidine, (r)-1-cbz-3-hydroxymethyl-pyrrolidine
Molecular Formula
C13H17NO3
Molecular Weight
235.28  g/mol
InChI Key
ZRMWRJLLAVAFQP-GFCCVEGCSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
benzyl (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
2.1.2 InChI
InChI=1S/C13H17NO3/c15-9-12-6-7-14(8-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2/t12-/m1/s1
2.1.3 InChI Key
ZRMWRJLLAVAFQP-GFCCVEGCSA-N
2.1.4 Canonical SMILES
C1CN(CC1CO)C(=O)OCC2=CC=CC=C2
2.1.5 Isomeric SMILES
C1CN(C[C@@H]1CO)C(=O)OCC2=CC=CC=C2
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 192214-05-4

2. (r)-1-cbz-beta-prolinol

3. (r)-benzyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate

4. (r)-1-cbz-3-hydroxymethylpyrrolidine

5. (r)-1-cbz-3-(hydroxymethyl)pyrrolidine

6. (r)-1-cbz-3-hydroxymethyl-pyrrolidine

7. Mfcd06410562

8. (r)-1-cbz-b-prolinol

9. Schembl3444915

10. Dtxsid00453077

11. Zinc4204201

12. (r)-3-hydroxymethyl-pyrrolidine-1-carboxylic Acid Benzyl Ester

13. Akos015856132

14. Cs-w003284

15. As-37164

16. Db-031444

17. A880331

18. (r)-(1-benzyloxycarbonyl-pyrrolidin-3-yl)-methanol

19. Q-102184

20. 1-pyrrolidinecarboxylicacid,3-(hydroxymethyl)-,phenylmethyl Ester,(3r)-

21. 1-pyrrolidinecarboxylic Acid, 3-(hydroxymethyl)-, Phenylmethyl Ester, (3r)-

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 235.28 g/mol
Molecular Formula C13H17NO3
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area49.8
Heavy Atom Count17
Formal Charge0
Complexity251
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1