[(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone

C20H26N2O4 — CID 97366904

IUPAC[(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1C[C@@H]2CCN(Cc3ccc4c(c3)OCO4)C[C@@H]2O1)N1CCCC1
InChIInChI=1S/C20H26N2O4/c23-20(22-6-1-2-7-22)18-10-15-5-8-21(12-19(15)26-18)11-14-3-4-16-17(9-14)25-13-24-16/h3-4,9,15,18-19H,1-2,5-8,10-13H2/t15-,18+,19-/m0/s1
InChIKeyJMALHDIINXVBDV-IPELMVKDSA-N
MW358.44 g/mol
LogP2.02
Rot. Bonds3

About [(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone

[(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97366904) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID97366904
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1C[C@@H]2CCN(Cc3ccc4c(c3)OCO4)C[C@@H]2O1)N1CCCC1
InChIInChI=1S/C20H26N2O4/c23-20(22-6-1-2-7-22)18-10-15-5-8-21(12-19(15)26-18)11-14-3-4-16-17(9-14)25-13-24-16/h3-4,9,15,18-19H,1-2,5-8,10-13H2/t15-,18+,19-/m0/s1
InChIKeyJMALHDIINXVBDV-IPELMVKDSA-N
XLogP2.02
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[(2S,3aR,7aS)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 124787097
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
[(2S,3aS,7aS)-6-[(2-fluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366673
[(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 155878543
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97364879
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 163328033
[(2S,3aS,7aS)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-morpholin-4-ylmethanone
CID 97366678
[(2S,3aS,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021474
[(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023687
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
[(2S,3aS,7aS)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 97366740

Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone (CID 97366904) is [(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone is O=C([C@H]1C[C@@H]2CCN(Cc3ccc4c(c3)OCO4)C[C@@H]2O1)N1CCCC1.
What is the InChIKey of [(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JMALHDIINXVBDV-IPELMVKDSA-N. The full InChI is InChI=1S/C20H26N2O4/c23-20(22-6-1-2-7-22)18-10-15-5-8-21(12-19(15)26-18)11-14-3-4-16-17(9-14)25-13-24-16/h3-4,9,15,18-19H,1-2,5-8,10-13H2/t15-,18+,19-/m0/s1.
What are the key properties of [(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
[(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 358.44 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97366904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).