3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile

C20H19N3O3 — CID 133143217

IUPAC3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C[C@@H](OCc3ccccn3)[C@@H]3COC[C@@H]32)c1
InChIInChI=1S/C20H19N3O3/c21-9-14-4-3-5-15(8-14)20(24)23-10-19(17-12-25-13-18(17)23)26-11-16-6-1-2-7-22-16/h1-8,17-19H,10-13H2/t17-,18+,19-/m1/s1
InChIKeyHIKJLCBLVHLFKA-CEXWTWQISA-N
MW349.39 g/mol
LogP2.01
Rot. Bonds4

About 3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile

3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile (PubChem CID 133143217) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
PubChem CID133143217
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C[C@@H](OCc3ccccn3)[C@@H]3COC[C@@H]32)c1
InChIInChI=1S/C20H19N3O3/c21-9-14-4-3-5-15(8-14)20(24)23-10-19(17-12-25-13-18(17)23)26-11-16-6-1-2-7-22-16/h1-8,17-19H,10-13H2/t17-,18+,19-/m1/s1
InChIKeyHIKJLCBLVHLFKA-CEXWTWQISA-N
XLogP2.01
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile?
The IUPAC name of 3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile (CID 133143217) is 3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2C[C@@H](OCc3ccccn3)[C@@H]3COC[C@@H]32)c1.
What is the InChIKey of 3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile?
The InChIKey is HIKJLCBLVHLFKA-CEXWTWQISA-N. The full InChI is InChI=1S/C20H19N3O3/c21-9-14-4-3-5-15(8-14)20(24)23-10-19(17-12-25-13-18(17)23)26-11-16-6-1-2-7-22-16/h1-8,17-19H,10-13H2/t17-,18+,19-/m1/s1.
What are the key properties of 3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile?
3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile has a molecular weight of 349.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile is sourced from PubChem (CID 133143217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).