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

C20H19N3O — CID 134363645

IUPAC(3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
SMILESN#CN1C[C@H]2CCN(C(=O)c3cccc(-c4ccccc4)c3)[C@H]2C1
InChIInChI=1S/C20H19N3O/c21-14-22-12-18-9-10-23(19(18)13-22)20(24)17-8-4-7-16(11-17)15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-13H2/t18-,19+/m1/s1
InChIKeyPPHZJOGUKRXUKE-MOPGFXCFSA-N
MW317.39 g/mol
LogP2.98
Rot. Bonds2

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

(3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile (PubChem CID 134363645) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is (3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile.

Molecular Properties

Compound Name(3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
PubChem CID134363645
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name(3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile
SMILESN#CN1C[C@H]2CCN(C(=O)c3cccc(-c4ccccc4)c3)[C@H]2C1
InChIInChI=1S/C20H19N3O/c21-14-22-12-18-9-10-23(19(18)13-22)20(24)17-8-4-7-16(11-17)15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-13H2/t18-,19+/m1/s1
InChIKeyPPHZJOGUKRXUKE-MOPGFXCFSA-N
XLogP2.98
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.98
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

(R)-N-benzyl-N-(1-(1-(2,6-dimethylbenzoyl)piperidin-4-yl)pyrrolidin-3-yl)cyclopropanecarboxamide
CID 23650547
N-benzyl-N-[(3R)-1-[(1R,5S)-8-(2,6-dimethylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 44590394
Biphenyl-4-carboxylic acid (1-cyano-pyrrolidin-3-yl)-amide
CID 9835685
Biphenyl-3-carboxylic acid (1-benzyl-pyrrolidin-3-yl)-amide
CID 44394884
2,6-dimethyl-N-((7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)(phenyl)methyl)benzamide
CID 46843038
N-[(7-ethyl-7-azabicyclo[2.2.1]heptan-1-yl)-phenylmethyl]-2,6-dimethylbenzamide
CID 46862341
N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-2,6-dimethylbenzamide
CID 66799648
N-[(2-ethyl-2-azabicyclo[2.1.1]hexan-1-yl)-phenylmethyl]-2,6-dimethylbenzamide
CID 66799677
9b-phenyl-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-5-one
CID 455108
((S)-2-Benzoyl-pyrrolidin-1-yl)-{3-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidine-1-carbonyl]-phenyl}-methanone
CID 11730416
4-(4-ethylphenyl)-N-methyl-N-[(3S)-1-[(3R)-3-piperidin-1-ylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 16046124
[3-(3-Phenyl-pyrrolidin-1-ylmethyl)-phenyl]-piperidin-1-yl-methanone
CID 44278298

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The IUPAC name of (3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile (CID 134363645) is (3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile.
What is the SMILES notation for (3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The canonical SMILES for (3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile is N#CN1C[C@H]2CCN(C(=O)c3cccc(-c4ccccc4)c3)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
The InChIKey is PPHZJOGUKRXUKE-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H19N3O/c21-14-22-12-18-9-10-23(19(18)13-22)20(24)17-8-4-7-16(11-17)15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-13H2/t18-,19+/m1/s1.
What are the key properties of (3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile?
(3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(3-phenylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonitrile is sourced from PubChem (CID 134363645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).