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

C20H19N3O3 — CID 155902362

IUPAC4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2C[C@H](OCc3ccccn3)[C@H]3COC[C@H]32)cc1
InChIInChI=1S/C20H19N3O3/c21-9-14-4-6-15(7-5-14)20(24)23-10-19(17-12-25-13-18(17)23)26-11-16-3-1-2-8-22-16/h1-8,17-19H,10-13H2/t17-,18+,19-/m0/s1
InChIKeyZQZZHUPFIOSWQS-OTWHNJEPSA-N
MW349.39 g/mol
LogP2.01
Rot. Bonds4

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

4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile (PubChem CID 155902362) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
PubChem CID155902362
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2C[C@H](OCc3ccccn3)[C@H]3COC[C@H]32)cc1
InChIInChI=1S/C20H19N3O3/c21-9-14-4-6-15(7-5-14)20(24)23-10-19(17-12-25-13-18(17)23)26-11-16-3-1-2-8-22-16/h1-8,17-19H,10-13H2/t17-,18+,19-/m0/s1
InChIKeyZQZZHUPFIOSWQS-OTWHNJEPSA-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 4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile with MolForge

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Related Compounds

3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
CID 133143217
3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
CID 133142377
(3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155848419
1-[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
CID 155876311
4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide
CID 91788011
[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 97461638
[(3R,3aS,6aR)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 134690420
[(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133139604
[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-chloro-2-pyridinyl)methanone
CID 131687778
[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 171672902
[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826994
4-[(3R)-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile
CID 97155832

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile (CID 155902362) is 4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2C[C@H](OCc3ccccn3)[C@H]3COC[C@H]32)cc1.
What is the InChIKey of 4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile?
The InChIKey is ZQZZHUPFIOSWQS-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H19N3O3/c21-9-14-4-6-15(7-5-14)20(24)23-10-19(17-12-25-13-18(17)23)26-11-16-3-1-2-8-22-16/h1-8,17-19H,10-13H2/t17-,18+,19-/m0/s1.
What are the key properties of 4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile?
4-[(3R,3aR,6aS)-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 4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile is sourced from PubChem (CID 155902362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).