[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate

C30H41N3O5 — CID 153357467

About [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate

[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate (PubChem CID 153357467) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate.

Molecular Properties

• Compound Name: [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate
• PubChem CID: 153357467
• Molecular Formula: C30H41N3O5
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate
• SMILES: CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](OC(=O)c1ccccc1N)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H41N3O5/c1-2-3-4-5-6-13-28(34)32-25(21-33-16-9-10-17-33)29(38-30(35)23-11-7-8-12-24(23)31)22-14-15-26-27(20-22)37-19-18-36-26/h7-8,11-12,14-15,20,25,29H,2-6,9-10,13,16-19,21,31H2,1H3,(H,32,34)/t25-,29-/m1/s1
• InChIKey: WCSYSLSUGFZLSP-VAVYLYDRSA-N
• XLogP: 4.88
• TPSA: 103.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate?

The IUPAC name of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate (CID 153357467) is [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate.

What is the SMILES notation for [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate?

The canonical SMILES for [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate is CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](OC(=O)c1ccccc1N)c1ccc2c(c1)OCCO2.

What is the InChIKey of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate?

The InChIKey is WCSYSLSUGFZLSP-VAVYLYDRSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-2-3-4-5-6-13-28(34)32-25(21-33-16-9-10-17-33)29(38-30(35)23-11-7-8-12-24(23)31)22-14-15-26-27(20-22)37-19-18-36-26/h7-8,11-12,14-15,20,25,29H,2-6,9-10,13,16-19,21,31H2,1H3,(H,32,34)/t25-,29-/m1/s1.

What are the key properties of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate?

[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate has a molecular weight of 523.67 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate is sourced from PubChem (CID 153357467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).