[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate

C29H45N3O6 — CID 170204308

About [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate

[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate (PubChem CID 170204308) has the molecular formula C29H45N3O6 and a molecular weight of 531.69 g/mol. Its IUPAC name is [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate.

Molecular Properties

• Compound Name: [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate
• PubChem CID: 170204308
• Molecular Formula: C29H45N3O6
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.33
• IUPAC Name: [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate
• SMILES: CCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](OC(=O)CCN1CCOCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H45N3O6/c1-2-3-4-5-8-27(33)30-24(22-32-12-6-7-13-32)29(23-9-10-25-26(21-23)37-20-19-36-25)38-28(34)11-14-31-15-17-35-18-16-31/h9-10,21,24,29H,2-8,11-20,22H2,1H3,(H,30,33)/t24-,29-/m1/s1
• InChIKey: JVNAQVALNCAVME-FUFSCUOVSA-N
• XLogP: 3.32
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate (CID 170204308) is [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate.

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

The canonical SMILES for [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate is CCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](OC(=O)CCN1CCOCC1)c1ccc2c(c1)OCCO2.

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

The InChIKey is JVNAQVALNCAVME-FUFSCUOVSA-N. The full InChI is InChI=1S/C29H45N3O6/c1-2-3-4-5-8-27(33)30-24(22-32-12-6-7-13-32)29(23-9-10-25-26(21-23)37-20-19-36-25)38-28(34)11-14-31-15-17-35-18-16-31/h9-10,21,24,29H,2-8,11-20,22H2,1H3,(H,30,33)/t24-,29-/m1/s1.

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

[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate has a molecular weight of 531.69 g/mol, XLogP of 3.32, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 170204308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).