(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C13H15Cl2N — CID 46235733

IUPAC(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESClc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl
InChIInChI=1S/C13H15Cl2N/c14-11-4-3-9(6-12(11)15)13-5-1-2-10(13)7-16-8-13/h3-4,6,10,16H,1-2,5,7-8H2/t10-,13+/m0/s1
InChIKeyZOSQXAHBYHMVCA-GXFFZTMASA-N
MW256.18 g/mol
LogP3.63
Rot. Bonds1

About (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 46235733) has the molecular formula C13H15Cl2N and a molecular weight of 256.18 g/mol. Its IUPAC name is (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID46235733
Molecular FormulaC13H15Cl2N
Molecular Weight256.18 g/mol
Exact Mass255.06
IUPAC Name(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESClc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl
InChIInChI=1S/C13H15Cl2N/c14-11-4-3-9(6-12(11)15)13-5-1-2-10(13)7-16-8-13/h3-4,6,10,16H,1-2,5,7-8H2/t10-,13+/m0/s1
InChIKeyZOSQXAHBYHMVCA-GXFFZTMASA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 46235733) is (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Clc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl.
What is the InChIKey of (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is ZOSQXAHBYHMVCA-GXFFZTMASA-N. The full InChI is InChI=1S/C13H15Cl2N/c14-11-4-3-9(6-12(11)15)13-5-1-2-10(13)7-16-8-13/h3-4,6,10,16H,1-2,5,7-8H2/t10-,13+/m0/s1.
What are the key properties of (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 256.18 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 46235733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).