(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride

C13H20Cl2N2O — CID 155847604

IUPAC(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride
SMILESCl.Cl.c1ccc(OC[C@@]23CCC[C@@H]2CNC3)nc1
InChIInChI=1S/C13H18N2O.2ClH/c1-2-7-15-12(5-1)16-10-13-6-3-4-11(13)8-14-9-13;;/h1-2,5,7,11,14H,3-4,6,8-10H2;2*1H/t11-,13+;;/m1../s1
InChIKeyXHMDTTFJNLNHPM-FZIZHOOBSA-N
MW291.22 g/mol
LogP2.69
Rot. Bonds3

About (3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride

(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride (PubChem CID 155847604) has the molecular formula C13H20Cl2N2O and a molecular weight of 291.22 g/mol. Its IUPAC name is (3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride
PubChem CID155847604
Molecular FormulaC13H20Cl2N2O
Molecular Weight291.22 g/mol
Exact Mass290.10
IUPAC Name(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride
SMILESCl.Cl.c1ccc(OC[C@@]23CCC[C@@H]2CNC3)nc1
InChIInChI=1S/C13H18N2O.2ClH/c1-2-7-15-12(5-1)16-10-13-6-3-4-11(13)8-14-9-13;;/h1-2,5,7,11,14H,3-4,6,8-10H2;2*1H/t11-,13+;;/m1../s1
InChIKeyXHMDTTFJNLNHPM-FZIZHOOBSA-N
XLogP2.69
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride?
The IUPAC name of (3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride (CID 155847604) is (3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride.
What is the SMILES notation for (3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride?
The canonical SMILES for (3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride is Cl.Cl.c1ccc(OC[C@@]23CCC[C@@H]2CNC3)nc1.
What is the InChIKey of (3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride?
The InChIKey is XHMDTTFJNLNHPM-FZIZHOOBSA-N. The full InChI is InChI=1S/C13H18N2O.2ClH/c1-2-7-15-12(5-1)16-10-13-6-3-4-11(13)8-14-9-13;;/h1-2,5,7,11,14H,3-4,6,8-10H2;2*1H/t11-,13+;;/m1../s1.
What are the key properties of (3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride?
(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride has a molecular weight of 291.22 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride is sourced from PubChem (CID 155847604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).