[(2S,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone

C18H23FN2O2 — CID 97408262

IUPAC[(2S,3aS,7aS)-6-(3-fluorophenyl)-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(c3cccc(F)c3)C[C@H]2O1)N1CCCC1
InChIInChI=1S/C18H23FN2O2/c19-14-4-3-5-15(11-14)21-9-6-13-10-16(23-17(13)12-21)18(22)20-7-1-2-8-20/h3-5,11,13,16-17H,1-2,6-10,12H2/t13-,16-,17+/m0/s1
InChIKeyUTNGMKBUAMSRJE-RRQGHBQHSA-N
MW318.39 g/mol
LogP2.43
Rot. Bonds2

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

[(2S,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97408262) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is [(2S,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID97408262
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name[(2S,3aS,7aS)-6-(3-fluorophenyl)-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(c3cccc(F)c3)C[C@H]2O1)N1CCCC1
InChIInChI=1S/C18H23FN2O2/c19-14-4-3-5-15(11-14)21-9-6-13-10-16(23-17(13)12-21)18(22)20-7-1-2-8-20/h3-5,11,13,16-17H,1-2,6-10,12H2/t13-,16-,17+/m0/s1
InChIKeyUTNGMKBUAMSRJE-RRQGHBQHSA-N
XLogP2.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2S,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone (CID 97408262) is [(2S,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2S,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2S,3aS,7aS)-6-(3-fluorophenyl)-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(c3cccc(F)c3)C[C@H]2O1)N1CCCC1.
What is the InChIKey of [(2S,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UTNGMKBUAMSRJE-RRQGHBQHSA-N. The full InChI is InChI=1S/C18H23FN2O2/c19-14-4-3-5-15(11-14)21-9-6-13-10-16(23-17(13)12-21)18(22)20-7-1-2-8-20/h3-5,11,13,16-17H,1-2,6-10,12H2/t13-,16-,17+/m0/s1.
What are the key properties of [(2S,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
[(2S,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 318.39 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-6-(3-fluorophenyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97408262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).