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

C20H21N3 — CID 24743542

IUPAC3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
SMILESCN1C[C@H]2CCN(c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1
InChIInChI=1S/C20H21N3/c1-22-13-18-9-10-23(20(18)14-22)19-7-5-16(6-8-19)17-4-2-3-15(11-17)12-21/h2-8,11,18,20H,9-10,13-14H2,1H3/t18-,20+/m1/s1
InChIKeyLXHWHNNNXKEUAG-QUCCMNQESA-N
MW303.41 g/mol
LogP3.37
Rot. Bonds2

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

3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile (PubChem CID 24743542) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
PubChem CID24743542
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
SMILESCN1C[C@H]2CCN(c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1
InChIInChI=1S/C20H21N3/c1-22-13-18-9-10-23(20(18)14-22)19-7-5-16(6-8-19)17-4-2-3-15(11-17)12-21/h2-8,11,18,20H,9-10,13-14H2,1H3/t18-,20+/m1/s1
InChIKeyLXHWHNNNXKEUAG-QUCCMNQESA-N
XLogP3.37
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile (CID 24743542) is 3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile is CN1C[C@H]2CCN(c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1.
What is the InChIKey of 3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
The InChIKey is LXHWHNNNXKEUAG-QUCCMNQESA-N. The full InChI is InChI=1S/C20H21N3/c1-22-13-18-9-10-23(20(18)14-22)19-7-5-16(6-8-19)17-4-2-3-15(11-17)12-21/h2-8,11,18,20H,9-10,13-14H2,1H3/t18-,20+/m1/s1.
What are the key properties of 3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile?
3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile has a molecular weight of 303.41 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 24743542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).