5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile

C19H22FN3O2 — CID 98897665

IUPAC5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2C[C@H](C(=O)N3CCCC3)[C@H]3OCC[C@H]32)ccc1F
InChIInChI=1S/C19H22FN3O2/c20-16-4-3-13(9-14(16)10-21)11-23-12-15(18-17(23)5-8-25-18)19(24)22-6-1-2-7-22/h3-4,9,15,17-18H,1-2,5-8,11-12H2/t15-,17+,18+/m0/s1
InChIKeyQUUROBFYIPYIEA-CGTJXYLNSA-N
MW343.40 g/mol
LogP1.91
Rot. Bonds3

About 5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile

5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile (PubChem CID 98897665) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile
PubChem CID98897665
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2C[C@H](C(=O)N3CCCC3)[C@H]3OCC[C@H]32)ccc1F
InChIInChI=1S/C19H22FN3O2/c20-16-4-3-13(9-14(16)10-21)11-23-12-15(18-17(23)5-8-25-18)19(24)22-6-1-2-7-22/h3-4,9,15,17-18H,1-2,5-8,11-12H2/t15-,17+,18+/m0/s1
InChIKeyQUUROBFYIPYIEA-CGTJXYLNSA-N
XLogP1.91
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile (CID 98897665) is 5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile is N#Cc1cc(CN2C[C@H](C(=O)N3CCCC3)[C@H]3OCC[C@H]32)ccc1F.
What is the InChIKey of 5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is QUUROBFYIPYIEA-CGTJXYLNSA-N. The full InChI is InChI=1S/C19H22FN3O2/c20-16-4-3-13(9-14(16)10-21)11-23-12-15(18-17(23)5-8-25-18)19(24)22-6-1-2-7-22/h3-4,9,15,17-18H,1-2,5-8,11-12H2/t15-,17+,18+/m0/s1.
What are the key properties of 5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile?
5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 343.40 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6S,6aR)-6-(pyrrolidine-1-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 98897665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).