CAS 145641-35-6

1 2D Structure

CAS 145641-35-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (2S,3aR,7aS)-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/t13-,14+,15+;/m1./s1

2.1.3 InChI Key

WOXVBEWLLZBVSX-DSMRVHDJSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 145641-35-6

2. (2s,3ar,7as)-octahydro-1h-indole-2-carboxylic Acid Phenylmethyl Ester Hydrochloride

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

4. Benzyl(2beta,3alphar,7alphas)octahydrindole-2-carboxylatehydrochloride

5. 1h-indole-2-carboxylic Acid, Octahydro-, Phenylmethyl Ester, Hydrochloride (1:1), (2s,3ar,7as)-

6. Ec 474-170-3

7. Benzyl (2s, 3ar, 7as)-octahydro-1h-indol-2-carboxylate Hydrochloride

8. Mfcd09750985

9. Akos015888103

10. 679b387

11. Benzyl (2s,3ar,7as)-octahydroindole-2-carboxylate Hcl

12. Benzyl(2s,3ar,7as)-octahydroindole-2-carboxylate Hydrochloride

13. Benzyl-2s,3ar,7as-1h-octahydroindole-2-carboxylate Hydrochloride

14. (2s,3ar,7as)-benzyl Octahydro-1h-indole-2-carboxylate Hydrochloride Salt

15. Benzyl (2s,3ar,7as)-octahydro-1h-indole-2-carboxylate Hydrochloride

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

2.3 Create Date

2006-10-26

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	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	38.3
Heavy Atom Count	20
Formal Charge	0
Complexity	312
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

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