3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile

C16H19N3O — CID 98777131

IUPAC3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
SMILESCCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1
InChIInChI=1S/C16H19N3O/c1-2-19-14-6-7-18(15(14)9-16(19)20)11-13-5-3-4-12(8-13)10-17/h3-5,8,14-15H,2,6-7,9,11H2,1H3/t14-,15+/m0/s1
InChIKeyOGYCTVFQVDRUIK-LSDHHAIUSA-N
MW269.35 g/mol
LogP1.75
Rot. Bonds3

About 3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile

3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 98777131) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
PubChem CID98777131
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
SMILESCCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1
InChIInChI=1S/C16H19N3O/c1-2-19-14-6-7-18(15(14)9-16(19)20)11-13-5-3-4-12(8-13)10-17/h3-5,8,14-15H,2,6-7,9,11H2,1H3/t14-,15+/m0/s1
InChIKeyOGYCTVFQVDRUIK-LSDHHAIUSA-N
XLogP1.75
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)methyl]benzonitrile
CID 118750626
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CID 124808603
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CID 97458898
3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 124784478
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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile (CID 98777131) is 3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile is CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is OGYCTVFQVDRUIK-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H19N3O/c1-2-19-14-6-7-18(15(14)9-16(19)20)11-13-5-3-4-12(8-13)10-17/h3-5,8,14-15H,2,6-7,9,11H2,1H3/t14-,15+/m0/s1.
What are the key properties of 3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile?
3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 269.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 98777131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).