CAS 50888-84-1 | (S);-Benzyl 2-(pyrrolidine-1-carbonyl);pyrrolidine-1-carboxylate | CAS Number 50888-84-1

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50888-84-1 | (S);-Benzyl 2-(pyrrolidine-1-carbonyl);pyrrolidine-1-carboxylate

CAS No: 50888-84-1 Catalog No: AG003CMW MDL No:MFCD00799477

Product Description

Catalog Number:

AG003CMW

Chemical Name:

(S);-Benzyl 2-(pyrrolidine-1-carbonyl);pyrrolidine-1-carboxylate

CAS Number:

50888-84-1

Molecular Formula:

C17H22N2O3

Molecular Weight:

302.3682

MDL Number:

MFCD00799477

IUPAC Name:

benzyl (2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

InChI:

InChI=1S/C17H22N2O3/c20-16(18-10-4-5-11-18)15-9-6-12-19(15)17(21)22-13-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2/t15-/m0/s1

InChI Key:

VJDNUCLKCQKXMM-HNNXBMFYSA-N

SMILES:

O=C(N1CCC[C@H]1C(=O)N1CCCC1)OCc1ccccc1

Properties

Complexity:

401

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

302.163g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

302.374g/mol

Monoisotopic Mass:

302.163g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

49.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.2

Literature

Title	Journal
Structural analysis of prolyl oligopeptidases using molecular docking and dynamics: insights into conformational changes and ligand binding.	PloS one 20110101
Inhibitors of prolyl oligopeptidases for the therapy of human diseases: defining diseases and inhibitors.	Journal of medicinal chemistry 20100513