[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone

C20H31N3O5+2 — CID 9451608

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone (PubChem CID 9451608) has the molecular formula C20H31N3O5+2 and a molecular weight of 393.48 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone
• PubChem CID: 9451608
• Molecular Formula: C20H31N3O5+2
• Molecular Weight: 393.48 g/mol
• Exact Mass: 393.23
• IUPAC Name: [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone
• SMILES: O=C([C@@H]1COc2ccccc2O1)N1CC[NH+](C[C@@H](O)C[NH+]2CCOCC2)CC1
• InChI: InChI=1S/C20H29N3O5/c24-16(14-22-9-11-26-12-10-22)13-21-5-7-23(8-6-21)20(25)19-15-27-17-3-1-2-4-18(17)28-19/h1-4,16,19,24H,5-15H2/p+2/t16-,19+/m1/s1
• InChIKey: DORGBHJSYCQKRB-APWZRJJASA-P
• XLogP: -3.17
• TPSA: 77.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.48
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone?

The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone (CID 9451608) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone.

What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone?

The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone is O=C([C@@H]1COc2ccccc2O1)N1CC[NH+](C[C@@H](O)C[NH+]2CCOCC2)CC1.

What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone?

The InChIKey is DORGBHJSYCQKRB-APWZRJJASA-P. The full InChI is InChI=1S/C20H29N3O5/c24-16(14-22-9-11-26-12-10-22)13-21-5-7-23(8-6-21)20(25)19-15-27-17-3-1-2-4-18(17)28-19/h1-4,16,19,24H,5-15H2/p+2/t16-,19+/m1/s1.

What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone?

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 393.48 g/mol, XLogP of -3.17, 5 rotatable bonds, 3 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]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9451608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).