(3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile

C17H20N4O — CID 122590925

IUPAC(3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
SMILESN#CN1C[C@H]2CCN(C(=O)N3CC(c4ccccc4)C3)[C@H]2C1
InChIInChI=1S/C17H20N4O/c18-12-19-8-14-6-7-21(16(14)11-19)17(22)20-9-15(10-20)13-4-2-1-3-5-13/h1-5,14-16H,6-11H2/t14-,16+/m1/s1
InChIKeyZBZYXZNQWJSPLU-ZBFHGGJFSA-N
MW296.37 g/mol
LogP1.69
Rot. Bonds1

About (3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile

(3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile (PubChem CID 122590925) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is (3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile.

Molecular Properties

Compound Name(3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
PubChem CID122590925
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name(3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
SMILESN#CN1C[C@H]2CCN(C(=O)N3CC(c4ccccc4)C3)[C@H]2C1
InChIInChI=1S/C17H20N4O/c18-12-19-8-14-6-7-21(16(14)11-19)17(22)20-9-15(10-20)13-4-2-1-3-5-13/h1-5,14-16H,6-11H2/t14-,16+/m1/s1
InChIKeyZBZYXZNQWJSPLU-ZBFHGGJFSA-N
XLogP1.69
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

US10343992, Example 5
CID 122590392
US10343992, Example 207
CID 122590561
US10343992, Example 189
CID 122590629
N-((R)-1-cyanopyrrolidin-3-yl)-3-phenylpyrrolidine-1-carboxamide
CID 122590666
US11390584, Example 5
CID 146656895
2-(1-benzylpiperidin-4-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 75153871
(3aS,6aS)-1-methyl-N-(2-phenylethyl)hexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide
CID 133119724
rac-(1S,3aR,6aS)-1-(3-fluorophenyl)-N,N-dimethyl-5-(4-methyl-3-penten-1-yl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide
CID 168463335
rac-(1S,3aR,6aS)-5-(5-fluoropentyl)-1-(3-fluorophenyl)-N,N-dimethylhexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide formate
CID 168464378
7a-Methyl-2-(1-phenylethyl)-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one
CID 44599881
1-[2-[1-(1-Methyl-3-phenylazetidin-3-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 57974252
3-(dimethylamino)-N-methyl-N-[1-(3-phenylpropyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 58689206

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The IUPAC name of (3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile (CID 122590925) is (3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile.
What is the SMILES notation for (3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The canonical SMILES for (3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile is N#CN1C[C@H]2CCN(C(=O)N3CC(c4ccccc4)C3)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The InChIKey is ZBZYXZNQWJSPLU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H20N4O/c18-12-19-8-14-6-7-21(16(14)11-19)17(22)20-9-15(10-20)13-4-2-1-3-5-13/h1-5,14-16H,6-11H2/t14-,16+/m1/s1.
What are the key properties of (3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
(3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(3-phenylazetidine-1-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile is sourced from PubChem (CID 122590925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).