94062-52-9

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Also known as: 94062-52-9, L-octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate, Benzyl (2s,3as,7as)-2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylate;4-methylbenzenesulfonic acid, L-(2s,3as,7as)-octahydro-1h-indole-2-carboxylic acid benzyl ester tosylate salt, 2s-(2alpha,3alpha,beta,7alpha,beta-octahydro-1h-indole-2-carboxylic acid phenyl methyl ester, Schembl1415100

Molecular Formula

C₂₃H₂₉NO₅S

Molecular Weight

431.5 g/mol

InChI Key

PTLASYHTXGUCJU-WDTSGDEMSA-N

1 2D Structure

94062-52-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C16H21NO2.C7H8O3S/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-15,17H,4-5,8-11H2;2-5H,1H3,(H,8,9,10)/t13-,14-,15-;/m0./s1

2.1.3 InChI Key

PTLASYHTXGUCJU-WDTSGDEMSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1CCC2C(C1)CC(N2)C(=O)OCC3=CC=CC=C3

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1CC[C@H]2[C@@H](C1)C[C@H](N2)C(=O)OCC3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 94062-52-9

2. L-octahydroindole-2-carboxylic Acid Benzyl Ester 4-methylbenzenesulfonate

3. Benzyl (2s,3as,7as)-2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylate;4-methylbenzenesulfonic Acid

4. L-(2s,3as,7as)-octahydro-1h-indole-2-carboxylic Acid Benzyl Ester Tosylate Salt

5. 2s-(2alpha,3alpha,beta,7alpha,beta-octahydro-1h-indole-2-carboxylic Acid Phenyl Methyl Ester

6. Schembl1415100

7. Amy18443

8. Mfcd09751101

9. (2s,3as,7as)-benzyloctahydro-1h-indole-2-carboxylate4-methylbenzenesulfonate

10. Akos016010411

11. As-15092

12. F20573

13. 062o529

14. A844798

15. (2s,3as,7as)-octahydroindole-2-carboxylic Acid Benzyl Ester Para-toluene-sulphonate

16. (2s,3as,7as)-octahydroindole-2-carboxylic Acid Benzyl Ester Para-toluenesulfonate

17. (2s,3as,7as)-octahydroindole-2-carboxylic Acid-benzyl Ester Para Toluene Sulfonate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₉NO₅S
Molecular Weight	431.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	431.17664420 g/mol
Monoisotopic Mass	431.17664420 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	518
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2