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

C19H21FN2O3 — CID 131686156

IUPAC4-[[(3S,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-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)CCC4)C[C@H]23)cc1
InChIInChI=1S/C19H21FN2O3/c20-19(6-1-7-19)18(23)22-9-16-14(12-25-17(16)10-22)11-24-15-4-2-13(8-21)3-5-15/h2-5,14,16-17H,1,6-7,9-12H2/t14-,16-,17-/m1/s1
InChIKeyYTWBZGBOHSAYSY-DJIMGWMZSA-N
MW344.39 g/mol
LogP2.30
Rot. Bonds4

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

4-[[(3S,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (PubChem CID 131686156) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[[(3S,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[(3S,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
PubChem CID131686156
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name4-[[(3S,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-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)CCC4)C[C@H]23)cc1
InChIInChI=1S/C19H21FN2O3/c20-19(6-1-7-19)18(23)22-9-16-14(12-25-17(16)10-22)11-24-15-4-2-13(8-21)3-5-15/h2-5,14,16-17H,1,6-7,9-12H2/t14-,16-,17-/m1/s1
InChIKeyYTWBZGBOHSAYSY-DJIMGWMZSA-N
XLogP2.30
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-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-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (CID 131686156) is 4-[[(3S,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-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-fluorocyclobutanecarbonyl)-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-fluorocyclobutanecarbonyl)-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)CCC4)C[C@H]23)cc1.
What is the InChIKey of 4-[[(3S,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The InChIKey is YTWBZGBOHSAYSY-DJIMGWMZSA-N. The full InChI is InChI=1S/C19H21FN2O3/c20-19(6-1-7-19)18(23)22-9-16-14(12-25-17(16)10-22)11-24-15-4-2-13(8-21)3-5-15/h2-5,14,16-17H,1,6-7,9-12H2/t14-,16-,17-/m1/s1.
What are the key properties of 4-[[(3S,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
4-[[(3S,3aS,6aS)-5-(1-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile has a molecular weight of 344.39 g/mol, XLogP of 2.30, 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-fluorocyclobutanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 131686156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).