3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C19H18N4O4 — CID 100900734

About 3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 100900734) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
• PubChem CID: 100900734
• Molecular Formula: C19H18N4O4
• Molecular Weight: 366.38 g/mol
• Exact Mass: 366.13
• IUPAC Name: 3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
• SMILES: C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1
• InChI: InChI=1S/C19H18N4O4/c1-12-17(27-16-5-3-2-4-15(16)25-12)19(24)23-9-6-13(11-23)26-18-14(10-20)21-7-8-22-18/h2-5,7-8,12-13,17H,6,9,11H2,1H3/t12-,13-,17-/m0/s1
• InChIKey: XMAGREGPYQLIER-DCGLDWPTSA-N
• XLogP: 1.56
• TPSA: 97.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.38
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?

The IUPAC name of 3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 100900734) is 3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

What is the SMILES notation for 3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?

The canonical SMILES for 3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1.

What is the InChIKey of 3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?

The InChIKey is XMAGREGPYQLIER-DCGLDWPTSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12-17(27-16-5-3-2-4-15(16)25-12)19(24)23-9-6-13(11-23)26-18-14(10-20)21-7-8-22-18/h2-5,7-8,12-13,17H,6,9,11H2,1H3/t12-,13-,17-/m0/s1.

What are the key properties of 3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?

3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 366.38 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 100900734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).