L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate

CAS

94062-52-9

Catalog Number

ACM94062529

Category

Other Products

Molecular Weight

431.55

Molecular Formula

C₁₆H₂₁NO₂.C₇H₈O₃S

MSDS COA Spec Sheet

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Specification

Synonyms

2S-(2ALPHA,3ALPHA,BETA,7ALPHA,BETA-OCTAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID PHENYL METHYL ESTER;BENZYL(2S,3AS,7AS)-OCTAHYDRO-1H-INDOLE-2-CARBOXYLATE 4-METHYLBENEZENESULFONATE;(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid phenylmethyl ester 4-methylbenz

IUPAC Name

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

Canonical SMILES

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

InChI Key

PTLASYHTXGUCJU-UHFFFAOYSA-N

EC Number

618-998-7

Exact Mass

431.17700

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate?

The molecular formula is C23H29NO5S.

When was the compound created and modified?

The compound was created on October 26, 2006, and last modified on December 30, 2023.

What is the molecular weight of L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate?

The molecular weight is 431.5 g/mol.

What are the synonyms for L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate?

Some synonyms include (2S,3aS,7aS)-Benzyl octahydro-1H-indole-2-carboxylate 4-methylbenzenesulfonate and L-(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic Acid Benzyl Ester Tosylate Salt.

What are some component compounds of L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate?

Component compounds include p-Toluenesulfonic acid and benzyl (2S,3aS,7aS)-octahydro-1H-indole-2-carboxylate.

What is the IUPAC name for L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate?

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

What is the InChI key for L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate?

The InChI key is PTLASYHTXGUCJU-WDTSGDEMSA-N.

What is the Canonical SMILES representation of L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate?

The Canonical SMILES is CC1=CC=C(C=C1)S(=O)(=O)O.C1CCC2C(C1)CC(N2)C(=O)OCC3=CC=CC=C3.

What is the European Community (EC) Number for L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate?

The EC Number is 618-998-7.

How many hydrogen bond donor counts does L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate have?

It has 2 hydrogen bond donor counts.