methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C21H23N3O5 — CID 99805623

About methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 99805623) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 99805623
• Molecular Formula: C21H23N3O5
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.16
• IUPAC Name: methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)n2)C1
• InChI: InChI=1S/C21H23N3O5/c1-27-21(26)24-9-3-4-15(13-24)20(25)23-19-6-2-5-16(22-19)14-7-8-17-18(12-14)29-11-10-28-17/h2,5-8,12,15H,3-4,9-11,13H2,1H3,(H,22,23,25)/t15-/m0/s1
• InChIKey: NMKGFIHJNYLYMW-HNNXBMFYSA-N
• XLogP: 2.94
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 99805623) is methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)n2)C1.

What is the InChIKey of methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is NMKGFIHJNYLYMW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-27-21(26)24-9-3-4-15(13-24)20(25)23-19-6-2-5-16(22-19)14-7-8-17-18(12-14)29-11-10-28-17/h2,5-8,12,15H,3-4,9-11,13H2,1H3,(H,22,23,25)/t15-/m0/s1.

What are the key properties of methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 99805623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).