CAS 1038924-61-6

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 Formula	C₁₇H₁₇NO
Molecular Weight	251.32 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	251.131014166 g/mol
Monoisotopic Mass	251.131014166 g/mol
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	300
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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