4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile

C18H19FN2O3 — CID 131686326

IUPAC4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H]2CO[C@@H]3CN(C(=O)C4(F)CC4)C[C@H]23)cc1
InChIInChI=1S/C18H19FN2O3/c19-18(5-6-18)17(22)21-8-15-13(11-24-16(15)9-21)10-23-14-3-1-12(7-20)2-4-14/h1-4,13,15-16H,5-6,8-11H2/t13-,15-,16-/m1/s1
InChIKeyZDSRQERDCBFUBZ-FVQBIDKESA-N
MW330.36 g/mol
LogP1.91
Rot. Bonds4

About 4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile

4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (PubChem CID 131686326) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
PubChem CID131686326
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H]2CO[C@@H]3CN(C(=O)C4(F)CC4)C[C@H]23)cc1
InChIInChI=1S/C18H19FN2O3/c19-18(5-6-18)17(22)21-8-15-13(11-24-16(15)9-21)10-23-14-3-1-12(7-20)2-4-14/h1-4,13,15-16H,5-6,8-11H2/t13-,15-,16-/m1/s1
InChIKeyZDSRQERDCBFUBZ-FVQBIDKESA-N
XLogP1.91
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (CID 131686326) is 4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile is N#Cc1ccc(OC[C@@H]2CO[C@@H]3CN(C(=O)C4(F)CC4)C[C@H]23)cc1.
What is the InChIKey of 4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The InChIKey is ZDSRQERDCBFUBZ-FVQBIDKESA-N. The full InChI is InChI=1S/C18H19FN2O3/c19-18(5-6-18)17(22)21-8-15-13(11-24-16(15)9-21)10-23-14-3-1-12(7-20)2-4-14/h1-4,13,15-16H,5-6,8-11H2/t13-,15-,16-/m1/s1.
What are the key properties of 4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile has a molecular weight of 330.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,3aS,6aS)-5-(1-fluorocyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 131686326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).