[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone

C19H23N3O3 — CID 95603037

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone (PubChem CID 95603037) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
• PubChem CID: 95603037
• Molecular Formula: C19H23N3O3
• Molecular Weight: 341.41 g/mol
• Exact Mass: 341.17
• IUPAC Name: [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
• SMILES: Cc1cnn(C[C@H]2CCCCN2C(=O)[C@@H]2COc3ccccc3O2)c1
• InChI: InChI=1S/C19H23N3O3/c1-14-10-20-21(11-14)12-15-6-4-5-9-22(15)19(23)18-13-24-16-7-2-3-8-17(16)25-18/h2-3,7-8,10-11,15,18H,4-6,9,12-13H2,1H3/t15-,18+/m1/s1
• InChIKey: PSHNUGBKIWEECV-QAPCUYQASA-N
• XLogP: 2.41
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.41
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone?

The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone (CID 95603037) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone?

The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone is Cc1cnn(C[C@H]2CCCCN2C(=O)[C@@H]2COc3ccccc3O2)c1.

What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone?

The InChIKey is PSHNUGBKIWEECV-QAPCUYQASA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-10-20-21(11-14)12-15-6-4-5-9-22(15)19(23)18-13-24-16-7-2-3-8-17(16)25-18/h2-3,7-8,10-11,15,18H,4-6,9,12-13H2,1H3/t15-,18+/m1/s1.

What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone?

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 341.41 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 95603037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).