4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile

C18H21N3O — CID 97458983

IUPAC4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CC2)cc1
InChIInChI=1S/C18H21N3O/c19-11-13-3-5-15(6-4-13)18(22)21-10-8-16-17(21)7-9-20(16)12-14-1-2-14/h3-6,14,16-17H,1-2,7-10,12H2/t16-,17+/m0/s1
InChIKeyWBWARFAHNTVGAU-DLBZAZTESA-N
MW295.39 g/mol
LogP2.26
Rot. Bonds3

About 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile

4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile (PubChem CID 97458983) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
PubChem CID97458983
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CC2)cc1
InChIInChI=1S/C18H21N3O/c19-11-13-3-5-15(6-4-13)18(22)21-10-8-16-17(21)7-9-20(16)12-14-1-2-14/h3-6,14,16-17H,1-2,7-10,12H2/t16-,17+/m0/s1
InChIKeyWBWARFAHNTVGAU-DLBZAZTESA-N
XLogP2.26
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-1-{(S)-1-[4-(Pyrrolidine-1-carbonyl)-benzoyl]-pyrrolidine-2-carbonyl}-pyrrolidine-2-carbonitrile
CID 11188585
(S)-(1-Benzoylpyrrolidin-2-yl)(pyrrolidin-1-yl)methanone
CID 25775505
(S)-1-((S)-1-Benzoyl-pyrrolidine-2-carbonyl)-pyrrolidine-2-carbonitrile
CID 44398072
US11066365, Example 51
CID 134363645
(exo) N-(Hexahydro-pyrrolizin-1-yl)-benzamide
CID 15166839
N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)benzamide
CID 12833600
4-cyano-N-[(2R)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide
CID 44297989
4-cyano-N-cyclopropyl-N-(oxolan-3-ylmethyl)benzamide
CID 47209994
4-cyano-N-[2-(dimethylamino)cyclohexyl]-N-methylbenzamide
CID 13544023
Pyrrolidinyl 4-(pyrrolidinylcarbonyl)phenyl ketone
CID 591168
US10343992, Example 51
CID 134363646
(2S)-1-benzoylpyrrolidine-2-carbonitrile
CID 46879354

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile?
The IUPAC name of 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile (CID 97458983) is 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CC2)cc1.
What is the InChIKey of 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile?
The InChIKey is WBWARFAHNTVGAU-DLBZAZTESA-N. The full InChI is InChI=1S/C18H21N3O/c19-11-13-3-5-15(6-4-13)18(22)21-10-8-16-17(21)7-9-20(16)12-14-1-2-14/h3-6,14,16-17H,1-2,7-10,12H2/t16-,17+/m0/s1.
What are the key properties of 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile?
4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile has a molecular weight of 295.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile is sourced from PubChem (CID 97458983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).