1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate

2.1.2 InChI

InChI=1S/C11H19NO2/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12/h7-10H,2-6,12H2,1H3/t7?,8?,9-,10-/m0/s1

2.1.3 InChI Key

CFRDVZHAVFJIFL-QLEHZGMVSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1C2CCC(C1N)CC2

2.1.5 Isomeric SMILES

CCOC(=O)[C@@H]1[C@H](C2CCC1CC2)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1626482-00-5

2. (2s,3s)-ethyl 3-aminobicyclo[2.2.2]octane-2-carboxylate

3. Schembl18053180

4. Schembl19320354

5. Zinc261038691

6. Cs-0184602

7. P16201

8. (2s,3s)-ethyl3-aminobicyclo[2.2.2]octane-2-carboxylate

2.3 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₉NO₂
Molecular Weight	197.27 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	197.141578849 g/mol
Monoisotopic Mass	197.141578849 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	221
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

Ethyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate