4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile

C19H27N3 — CID 162049386

IUPAC4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile
SMILESCc1ccc(N2C[C@]3(C)CN(CCCC#N)C[C@]3(C)C2)cc1
InChIInChI=1S/C19H27N3/c1-16-6-8-17(9-7-16)22-14-18(2)12-21(11-5-4-10-20)13-19(18,3)15-22/h6-9H,4-5,11-15H2,1-3H3/t18-,19+
InChIKeyOMAZTVNEGVJCBX-KDURUIRLSA-N
MW297.45 g/mol
LogP3.45
Rot. Bonds4

About 4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile

4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile (PubChem CID 162049386) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile.

Molecular Properties

Compound Name4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile
PubChem CID162049386
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile
SMILESCc1ccc(N2C[C@]3(C)CN(CCCC#N)C[C@]3(C)C2)cc1
InChIInChI=1S/C19H27N3/c1-16-6-8-17(9-7-16)22-14-18(2)12-21(11-5-4-10-20)13-19(18,3)15-22/h6-9H,4-5,11-15H2,1-3H3/t18-,19+
InChIKeyOMAZTVNEGVJCBX-KDURUIRLSA-N
XLogP3.45
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 162049385
4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile
CID 153372262
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8691903
2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
CID 82113708
4-(1,3-dihydroisoindol-2-yl)butanenitrile
CID 62205378
4-(2-azaspiro[3.3]heptan-2-yl)butanenitrile
CID 79686982
4-(3-fluoro-3-methylpyrrolidin-1-yl)butanenitrile
CID 131065294
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile
CID 117003604
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8694159
4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile
CID 82150464
5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112778208

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile?
The IUPAC name of 4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile (CID 162049386) is 4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile.
What is the SMILES notation for 4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile?
The canonical SMILES for 4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile is Cc1ccc(N2C[C@]3(C)CN(CCCC#N)C[C@]3(C)C2)cc1.
What is the InChIKey of 4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile?
The InChIKey is OMAZTVNEGVJCBX-KDURUIRLSA-N. The full InChI is InChI=1S/C19H27N3/c1-16-6-8-17(9-7-16)22-14-18(2)12-21(11-5-4-10-20)13-19(18,3)15-22/h6-9H,4-5,11-15H2,1-3H3/t18-,19+.
What are the key properties of 4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile?
4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile has a molecular weight of 297.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile is sourced from PubChem (CID 162049386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).