1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one

2.1.2 InChI

InChI=1S/C12H17N3O2/c13-10(12(17)15-7-1-2-8-15)11(16)9-3-5-14-6-4-9/h3-6,10-11,16H,1-2,7-8,13H2/t10-,11+/m1/s1

2.1.3 InChI Key

GRZMKKUGHIECFK-MNOVXSKESA-N

2.1.4 Canonical SMILES

C1CCN(C1)C(=O)C(C(C2=CC=NC=C2)O)N

2.1.5 Isomeric SMILES

C1CCN(C1)C(=O)[C@@H]([C@H](C2=CC=NC=C2)O)N

2.2 Other Identifiers

2.2.1 UNII

3LW01V88B7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3lw01v88b7

2. (-)-(2r,3s)-2-amino-3-hydroxy-3-(pyridin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

3. 903884-71-9

4. Pyrrolidine, 1-((2r,3s)-2-amino-3-hydroxy-1-oxo-3-(4-pyridinyl)propyl)-

5. 1-propanone, 2-amino-3-hydroxy-3-(4-pyridinyl)-1-(1-pyrrolidinyl)-, (2r,3s)-

6. Unii-3lw01v88b7

7. Schembl979385

8. Dtxsid90238113

9. Rl-007

10. Zinc43131925

11. Q27257589

12. (-)-(2r,3s)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-yl-propan-1-one

13. (2r,3s)-2-amino-3-hydroxy-3-(pyridin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

14. (2r,3s)-2-amino-3-hydroxy3-(pyridin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₇N₃O₂
Molecular Weight	235.28 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	79.4
Heavy Atom Count	17
Formal Charge	0
Complexity	261
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

RL-007