1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one

2.1.2 InChI

InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3/t10-/m0/s1

2.1.3 InChI Key

BGBNULCRKBVAKL-JTQLQIEISA-N

2.1.4 Canonical SMILES

COCC1(C(=O)C2CCN1CC2)CO

2.1.5 Isomeric SMILES

COC[C@]1(C(=O)C2CCN1CC2)CO

2.2 Other Identifiers

2.2.1 UNII

8A7Y6RUE2U

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Eprenetapopt, (s)-

2. 8a7y6rue2u

3. Apr-246, (s)-

4. 1-azabicyclo(2.2.2)octan-3-one, 2-(hydroxymethyl)-2-(methoxymethyl)-, (2s)-

5. 2266582-96-9

6. (2s)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one

7. Unii-8a7y6rue2u

8. Chebi:95018

9. Zinc68199948

10. Brd-k49456190-001-01-0

11. Q27166778

2.4 Create Date

2014-05-21

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₇NO₃
Molecular Weight	199.25 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	199.12084340 g/mol
Monoisotopic Mass	199.12084340 g/mol
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	236
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

Eprenetapopt