(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride

C13H20Cl2N2O2 — CID 155833667

IUPAC(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride
SMILESCl.Cl.c1cc(COC[C@@]23CNC[C@@H]2COC3)ccn1
InChIInChI=1S/C13H18N2O2.2ClH/c1-3-14-4-2-11(1)6-16-9-13-8-15-5-12(13)7-17-10-13;;/h1-4,12,15H,5-10H2;2*1H/t12-,13-;;/m1../s1
InChIKeyVLYQBTDYZWONMN-SNFSYSBXSA-N
MW307.22 g/mol
LogP1.68
Rot. Bonds4

About (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride

(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride (PubChem CID 155833667) has the molecular formula C13H20Cl2N2O2 and a molecular weight of 307.22 g/mol. Its IUPAC name is (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride
PubChem CID155833667
Molecular FormulaC13H20Cl2N2O2
Molecular Weight307.22 g/mol
Exact Mass306.09
IUPAC Name(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride
SMILESCl.Cl.c1cc(COC[C@@]23CNC[C@@H]2COC3)ccn1
InChIInChI=1S/C13H18N2O2.2ClH/c1-3-14-4-2-11(1)6-16-9-13-8-15-5-12(13)7-17-10-13;;/h1-4,12,15H,5-10H2;2*1H/t12-,13-;;/m1../s1
InChIKeyVLYQBTDYZWONMN-SNFSYSBXSA-N
XLogP1.68
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride?
The IUPAC name of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride (CID 155833667) is (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride.
What is the SMILES notation for (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride?
The canonical SMILES for (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride is Cl.Cl.c1cc(COC[C@@]23CNC[C@@H]2COC3)ccn1.
What is the InChIKey of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride?
The InChIKey is VLYQBTDYZWONMN-SNFSYSBXSA-N. The full InChI is InChI=1S/C13H18N2O2.2ClH/c1-3-14-4-2-11(1)6-16-9-13-8-15-5-12(13)7-17-10-13;;/h1-4,12,15H,5-10H2;2*1H/t12-,13-;;/m1../s1.
What are the key properties of (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride?
(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride has a molecular weight of 307.22 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 155833667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).