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

C19H20F2N2O3 — CID 131686223

IUPAC4-[[(3S,3aS,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-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)C4CC(F)(F)C4)C[C@H]23)cc1
InChIInChI=1S/C19H20F2N2O3/c20-19(21)5-13(6-19)18(24)23-8-16-14(11-26-17(16)9-23)10-25-15-3-1-12(7-22)2-4-15/h1-4,13-14,16-17H,5-6,8-11H2/t14-,16-,17-/m1/s1
InChIKeyNCXMWMXSGCCFJN-DJIMGWMZSA-N
MW362.38 g/mol
LogP2.46
Rot. Bonds4

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

4-[[(3S,3aS,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (PubChem CID 131686223) has the molecular formula C19H20F2N2O3 and a molecular weight of 362.38 g/mol. Its IUPAC name is 4-[[(3S,3aS,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[(3S,3aS,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
PubChem CID131686223
Molecular FormulaC19H20F2N2O3
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name4-[[(3S,3aS,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-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)C4CC(F)(F)C4)C[C@H]23)cc1
InChIInChI=1S/C19H20F2N2O3/c20-19(21)5-13(6-19)18(24)23-8-16-14(11-26-17(16)9-23)10-25-15-3-1-12(7-22)2-4-15/h1-4,13-14,16-17H,5-6,8-11H2/t14-,16-,17-/m1/s1
InChIKeyNCXMWMXSGCCFJN-DJIMGWMZSA-N
XLogP2.46
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[(3S,3aS,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-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-(3,3-difluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[(3S,3aS,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (CID 131686223) is 4-[[(3S,3aS,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-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-(3,3-difluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[(3S,3aS,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-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)C4CC(F)(F)C4)C[C@H]23)cc1.
What is the InChIKey of 4-[[(3S,3aS,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The InChIKey is NCXMWMXSGCCFJN-DJIMGWMZSA-N. The full InChI is InChI=1S/C19H20F2N2O3/c20-19(21)5-13(6-19)18(24)23-8-16-14(11-26-17(16)9-23)10-25-15-3-1-12(7-22)2-4-15/h1-4,13-14,16-17H,5-6,8-11H2/t14-,16-,17-/m1/s1.
What are the key properties of 4-[[(3S,3aS,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
4-[[(3S,3aS,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile has a molecular weight of 362.38 g/mol, XLogP of 2.46, 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-(3,3-difluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 131686223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).