(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride

C13H20Cl2N2O2 — CID 155848137

IUPAC(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride
SMILESCl.Cl.c1ccc(COC[C@@]23CNC[C@@H]2COC3)nc1
InChIInChI=1S/C13H18N2O2.2ClH/c1-2-4-15-12(3-1)7-17-10-13-8-14-5-11(13)6-16-9-13;;/h1-4,11,14H,5-10H2;2*1H/t11-,13+;;/m1../s1
InChIKeyNETPVWXFLFITTN-FZIZHOOBSA-N
MW307.22 g/mol
LogP1.68
Rot. Bonds4

About (3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride

(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride (PubChem CID 155848137) has the molecular formula C13H20Cl2N2O2 and a molecular weight of 307.22 g/mol. Its IUPAC name is (3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride
PubChem CID155848137
Molecular FormulaC13H20Cl2N2O2
Molecular Weight307.22 g/mol
Exact Mass306.09
IUPAC Name(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride
SMILESCl.Cl.c1ccc(COC[C@@]23CNC[C@@H]2COC3)nc1
InChIInChI=1S/C13H18N2O2.2ClH/c1-2-4-15-12(3-1)7-17-10-13-8-14-5-11(13)6-16-9-13;;/h1-4,11,14H,5-10H2;2*1H/t11-,13+;;/m1../s1
InChIKeyNETPVWXFLFITTN-FZIZHOOBSA-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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Related Compounds

(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride
CID 155833667
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
CID 97421260
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
CID 97421226
(3aR,6aR)-5-(furan-3-ylmethyl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97476947
1-[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone
CID 97423207
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
CID 97421228
1-[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(furan-2-yl)ethanone
CID 97421256
(3aR,6aR)-5-ethylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155831838
(3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155853736
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831344
(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155831595
(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;dihydrochloride
CID 155847604

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride?
The IUPAC name of (3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride (CID 155848137) is (3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride.
What is the SMILES notation for (3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride?
The canonical SMILES for (3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride is Cl.Cl.c1ccc(COC[C@@]23CNC[C@@H]2COC3)nc1.
What is the InChIKey of (3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride?
The InChIKey is NETPVWXFLFITTN-FZIZHOOBSA-N. The full InChI is InChI=1S/C13H18N2O2.2ClH/c1-2-4-15-12(3-1)7-17-10-13-8-14-5-11(13)6-16-9-13;;/h1-4,11,14H,5-10H2;2*1H/t11-,13+;;/m1../s1.
What are the key properties of (3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride?
(3aR,6aR)-3a-(pyridin-2-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-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 155848137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).