3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile

C17H21N3O2S — CID 124784478

IUPAC3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@@H]3[C@@H]2CCN3S(=O)(=O)C2CC2)c1
InChIInChI=1S/C17H21N3O2S/c18-11-13-2-1-3-14(10-13)12-19-8-6-17-16(19)7-9-20(17)23(21,22)15-4-5-15/h1-3,10,15-17H,4-9,12H2/t16-,17+/m0/s1
InChIKeyMBIONSGPNBAWIK-DLBZAZTESA-N
MW331.44 g/mol
LogP1.70
Rot. Bonds4

About 3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile

3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 124784478) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
PubChem CID124784478
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@@H]3[C@@H]2CCN3S(=O)(=O)C2CC2)c1
InChIInChI=1S/C17H21N3O2S/c18-11-13-2-1-3-14(10-13)12-19-8-6-17-16(19)7-9-20(17)23(21,22)15-4-5-15/h1-3,10,15-17H,4-9,12H2/t16-,17+/m0/s1
InChIKeyMBIONSGPNBAWIK-DLBZAZTESA-N
XLogP1.70
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[(4-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)methyl]benzonitrile
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CID 124808603
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CID 124915792
3-[[(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155823582
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(2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 161117775
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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile (CID 124784478) is 3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CC[C@@H]3[C@@H]2CCN3S(=O)(=O)C2CC2)c1.
What is the InChIKey of 3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is MBIONSGPNBAWIK-DLBZAZTESA-N. The full InChI is InChI=1S/C17H21N3O2S/c18-11-13-2-1-3-14(10-13)12-19-8-6-17-16(19)7-9-20(17)23(21,22)15-4-5-15/h1-3,10,15-17H,4-9,12H2/t16-,17+/m0/s1.
What are the key properties of 3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile?
3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 331.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 124784478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).