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

C21H23N3 — CID 24743987

IUPAC4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
SMILESCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIInChI=1S/C21H23N3/c1-2-23-14-19-11-12-24(21(19)15-23)20-9-7-18(8-10-20)17-5-3-16(13-22)4-6-17/h3-10,19,21H,2,11-12,14-15H2,1H3/t19-,21+/m1/s1
InChIKeyPLBKGGOLUKCRLT-CTNGQTDRSA-N
MW317.44 g/mol
LogP3.76
Rot. Bonds3

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

4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile (PubChem CID 24743987) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
PubChem CID24743987
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
SMILESCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIInChI=1S/C21H23N3/c1-2-23-14-19-11-12-24(21(19)15-23)20-9-7-18(8-10-20)17-5-3-16(13-22)4-6-17/h3-10,19,21H,2,11-12,14-15H2,1H3/t19-,21+/m1/s1
InChIKeyPLBKGGOLUKCRLT-CTNGQTDRSA-N
XLogP3.76
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile (CID 24743987) is 4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile is CCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1.
What is the InChIKey of 4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The InChIKey is PLBKGGOLUKCRLT-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H23N3/c1-2-23-14-19-11-12-24(21(19)15-23)20-9-7-18(8-10-20)17-5-3-16(13-22)4-6-17/h3-10,19,21H,2,11-12,14-15H2,1H3/t19-,21+/m1/s1.
What are the key properties of 4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile has a molecular weight of 317.44 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3aR,6aR)-5-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 24743987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).