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2D Structure
Also known as: 1038924-61-6, (s)-5-([1,1'-biphenyl]-4-ylmethyl)pyrrolidin-2-one, (s)-5-((biphenyl-4-yl)methyl)pyrrolidin-2-one, Schembl597775, Bcp12555, Mfcd26401537
Molecular Formula
C17H17NO
Molecular Weight
251.32  g/mol
InChI Key
SOBIWLIICMUXJK-INIZCTEOSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
2.1.2 InChI
InChI=1S/C17H17NO/c19-17-11-10-16(18-17)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,18,19)/t16-/m0/s1
2.1.3 InChI Key
SOBIWLIICMUXJK-INIZCTEOSA-N
2.1.4 Canonical SMILES
C1CC(=O)NC1CC2=CC=C(C=C2)C3=CC=CC=C3
2.1.5 Isomeric SMILES
C1CC(=O)N[C@@H]1CC2=CC=C(C=C2)C3=CC=CC=C3
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1038924-61-6

2. (s)-5-([1,1'-biphenyl]-4-ylmethyl)pyrrolidin-2-one

3. (s)-5-((biphenyl-4-yl)methyl)pyrrolidin-2-one

4. Schembl597775

5. Bcp12555

6. Mfcd26401537

7. Zinc114182819

8. Ac-30894

9. (s)-5-biphenyl-4-ylmethylpyrrolidin-2-one

10. A854794

2.3 Create Date
2012-08-19
3 Chemical and Physical Properties
Molecular Weight 251.32 g/mol
Molecular Formula C17H17NO
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass251.131014166 g/mol
Monoisotopic Mass251.131014166 g/mol
Topological Polar Surface Area29.1 Ų
Heavy Atom Count19
Formal Charge0
Complexity300
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1