4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide

C25H31N5O5 — CID 59531185

About 4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide

4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide (PubChem CID 59531185) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide
• PubChem CID: 59531185
• Molecular Formula: C25H31N5O5
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.23
• IUPAC Name: 4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide
• SMILES: O=C(CCCOn1nnc2ccccc21)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H31N5O5/c31-24(8-5-13-35-30-21-7-2-1-6-19(21)27-28-30)26-20(17-29-11-3-4-12-29)25(32)18-9-10-22-23(16-18)34-15-14-33-22/h1-2,6-7,9-10,16,20,25,32H,3-5,8,11-15,17H2,(H,26,31)/t20-,25-/m1/s1
• InChIKey: UCVBMJSEFYIZMY-CJFMBICVSA-N
• XLogP: 1.73
• TPSA: 110.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide?

The IUPAC name of 4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide (CID 59531185) is 4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide.

What is the SMILES notation for 4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide?

The canonical SMILES for 4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide is O=C(CCCOn1nnc2ccccc21)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide?

The InChIKey is UCVBMJSEFYIZMY-CJFMBICVSA-N. The full InChI is InChI=1S/C25H31N5O5/c31-24(8-5-13-35-30-21-7-2-1-6-19(21)27-28-30)26-20(17-29-11-3-4-12-29)25(32)18-9-10-22-23(16-18)34-15-14-33-22/h1-2,6-7,9-10,16,20,25,32H,3-5,8,11-15,17H2,(H,26,31)/t20-,25-/m1/s1.

What are the key properties of 4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide?

4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide has a molecular weight of 481.55 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide is sourced from PubChem (CID 59531185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).