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

C18H21N3O — CID 97458976

IUPAC3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CC2)c1
InChIInChI=1S/C18H21N3O/c19-11-14-2-1-3-15(10-14)18(22)21-9-7-16-17(21)6-8-20(16)12-13-4-5-13/h1-3,10,13,16-17H,4-9,12H2/t16-,17+/m0/s1
InChIKeyGNJGCSJVPNSGQS-DLBZAZTESA-N
MW295.39 g/mol
LogP2.26
Rot. Bonds3

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

3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile (PubChem CID 97458976) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
PubChem CID97458976
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CC2)c1
InChIInChI=1S/C18H21N3O/c19-11-14-2-1-3-15(10-14)18(22)21-9-7-16-17(21)6-8-20(16)12-13-4-5-13/h1-3,10,13,16-17H,4-9,12H2/t16-,17+/m0/s1
InChIKeyGNJGCSJVPNSGQS-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

4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 127022890
3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 95303105
3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
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CID 17498248
3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile
CID 124784609
3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
CID 146357937
3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
CID 131639100
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
3-(2,3-dimethylpiperidine-1-carbonyl)benzonitrile
CID 62125197
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-[(2R)-2-phenacylpyrrolidine-1-carbonyl]benzonitrile
CID 97041924

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile?
The IUPAC name of 3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile (CID 97458976) is 3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile?
The canonical SMILES for 3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CC2)c1.
What is the InChIKey of 3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile?
The InChIKey is GNJGCSJVPNSGQS-DLBZAZTESA-N. The full InChI is InChI=1S/C18H21N3O/c19-11-14-2-1-3-15(10-14)18(22)21-9-7-16-17(21)6-8-20(16)12-13-4-5-13/h1-3,10,13,16-17H,4-9,12H2/t16-,17+/m0/s1.
What are the key properties of 3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile?
3-[(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 3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile is sourced from PubChem (CID 97458976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).