methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate

C18H24N3O6+ — CID 8687793

About methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate

methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate (PubChem CID 8687793) has the molecular formula C18H24N3O6+ and a molecular weight of 378.41 g/mol. Its IUPAC name is methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate
• PubChem CID: 8687793
• Molecular Formula: C18H24N3O6+
• Molecular Weight: 378.41 g/mol
• Exact Mass: 378.17
• IUPAC Name: methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate
• SMILES: COC(=O)NC(=O)[C@@H](C)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
• InChI: InChI=1S/C18H23N3O6/c1-12(16(22)19-18(24)25-2)20-7-9-21(10-8-20)17(23)15-11-26-13-5-3-4-6-14(13)27-15/h3-6,12,15H,7-11H2,1-2H3,(H,19,22,24)/p+1/t12-,15-/m1/s1
• InChIKey: KLAFYBVTEZKIRD-IUODEOHRSA-O
• XLogP: -1.18
• TPSA: 98.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.41
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate?

The IUPAC name of methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate (CID 8687793) is methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate.

What is the SMILES notation for methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate?

The canonical SMILES for methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate is COC(=O)NC(=O)[C@@H](C)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.

What is the InChIKey of methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate?

The InChIKey is KLAFYBVTEZKIRD-IUODEOHRSA-O. The full InChI is InChI=1S/C18H23N3O6/c1-12(16(22)19-18(24)25-2)20-7-9-21(10-8-20)17(23)15-11-26-13-5-3-4-6-14(13)27-15/h3-6,12,15H,7-11H2,1-2H3,(H,19,22,24)/p+1/t12-,15-/m1/s1.

What are the key properties of methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate?

methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate has a molecular weight of 378.41 g/mol, XLogP of -1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate is sourced from PubChem (CID 8687793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).