1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C15H19NO2.ClH/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14;/h1-3,5-6,12-14,16H,4,7-10H2;1H/t12-,13-,14?;/m1./s1

2.1.3 InChI Key

HLXCXOQXUDRJLF-VRZFHARJSA-N

2.1.4 Canonical SMILES

C1CC2CC(NC2C1)C(=O)OCC3=CC=CC=C3.Cl

2.1.5 Isomeric SMILES

C1C[C@@H]2CC(N[C@@H]2C1)C(=O)OCC3=CC=CC=C3.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl4056981

2. Akos015888113

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₀ClNO₂
Molecular Weight	281.78 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	281.1182566 g/mol
Monoisotopic Mass	281.1182566 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	299
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

HLXCXOQXUDRJLF-VRZFHARJSA-N