4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile

C23H31N3O2 — CID 135337873

IUPAC4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile
SMILESCCC1(CC)CC(CCN2CC3CN(c4ccc(C#N)cc4)C[C@H]3C2)OC1=O
InChIInChI=1S/C23H31N3O2/c1-3-23(4-2)11-21(28-22(23)27)9-10-25-13-18-15-26(16-19(18)14-25)20-7-5-17(12-24)6-8-20/h5-8,18-19,21H,3-4,9-11,13-16H2,1-2H3/t18-,19?,21?/m1/s1
InChIKeySOQOMBOGEGWYTJ-LWEYNCJUSA-N
MW381.52 g/mol
LogP3.44
Rot. Bonds6

About 4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile

4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile (PubChem CID 135337873) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile
PubChem CID135337873
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile
SMILESCCC1(CC)CC(CCN2CC3CN(c4ccc(C#N)cc4)C[C@H]3C2)OC1=O
InChIInChI=1S/C23H31N3O2/c1-3-23(4-2)11-21(28-22(23)27)9-10-25-13-18-15-26(16-19(18)14-25)20-7-5-17(12-24)6-8-20/h5-8,18-19,21H,3-4,9-11,13-16H2,1-2H3/t18-,19?,21?/m1/s1
InChIKeySOQOMBOGEGWYTJ-LWEYNCJUSA-N
XLogP3.44
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile?
The IUPAC name of 4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile (CID 135337873) is 4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile.
What is the SMILES notation for 4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile?
The canonical SMILES for 4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile is CCC1(CC)CC(CCN2CC3CN(c4ccc(C#N)cc4)C[C@H]3C2)OC1=O.
What is the InChIKey of 4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile?
The InChIKey is SOQOMBOGEGWYTJ-LWEYNCJUSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-23(4-2)11-21(28-22(23)27)9-10-25-13-18-15-26(16-19(18)14-25)20-7-5-17(12-24)6-8-20/h5-8,18-19,21H,3-4,9-11,13-16H2,1-2H3/t18-,19?,21?/m1/s1.
What are the key properties of 4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile?
4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile has a molecular weight of 381.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile is sourced from PubChem (CID 135337873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).