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CAS 82717-97-3

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Chemistry

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Also known as: 82717-97-3, Benzyl 2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylate;hydrochloride, Octahydroindoline-2-carboxylic acid benzyl ester hydrochloride, Schembl5549535, Dtxsid60601153, Da-35037

Molecular Formula

C₁₆H₂₂ClNO₂

Molecular Weight

295.80 g/mol

InChI Key

WOXVBEWLLZBVSX-UHFFFAOYSA-N

1 2D Structure

CAS 82717-97-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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

2.1.3 InChI Key

WOXVBEWLLZBVSX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 82717-97-3

2. Benzyl 2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylate;hydrochloride

3. Octahydroindoline-2-carboxylic Acid Benzyl Ester Hydrochloride

4. Schembl5549535

5. Dtxsid60601153

6. Da-35037

7. Ft-0653382

8. A808399

9. Benzyloctahydro-1h-indole-2-carboxylatehydrochloride

10. Octahydroindole-2-carboxylic Acid Benzyl Ester Hydrochloride

11. Benzyl Octahydro-1h-indole-2-carboxylate--hydrogen Chloride (1/1)

12. 2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic Acid (phenylmethyl) Ester Hydrochloride

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₂ClNO₂
Molecular Weight	295.80 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	295.1339066 g/mol
Monoisotopic Mass	295.1339066 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	312
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2