3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide

C24H27B2N3O9 — CID 170597471

About 3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide

3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 170597471) has the molecular formula C24H27B2N3O9 and a molecular weight of 523.12 g/mol. Its IUPAC name is 3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
• PubChem CID: 170597471
• Molecular Formula: C24H27B2N3O9
• Molecular Weight: 523.12 g/mol
• Exact Mass: 523.19
• IUPAC Name: 3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)B(O)OC2.O=C(O)CCNC(=O)C1CCCN1C(=O)c1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C16H19BN2O6.C8H8BNO3/c20-14(21)5-6-18-15(22)13-2-1-7-19(13)16(23)10-3-4-11-9-25-17(24)12(11)8-10;10-8(11)5-1-2-6-4-13-9(12)7(6)3-5/h3-4,8,13,24H,1-2,5-7,9H2,(H,18,22)(H,20,21);1-3,12H,4H2,(H2,10,11)
• InChIKey: XJJBPCMBLGONRY-UHFFFAOYSA-N
• XLogP: -1.90
• TPSA: 188.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.12
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?

The IUPAC name of 3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide (CID 170597471) is 3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide.

What is the SMILES notation for 3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?

The canonical SMILES for 3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide is NC(=O)c1ccc2c(c1)B(O)OC2.O=C(O)CCNC(=O)C1CCCN1C(=O)c1ccc2c(c1)B(O)OC2.

What is the InChIKey of 3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?

The InChIKey is XJJBPCMBLGONRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O6.C8H8BNO3/c20-14(21)5-6-18-15(22)13-2-1-7-19(13)16(23)10-3-4-11-9-25-17(24)12(11)8-10;10-8(11)5-1-2-6-4-13-9(12)7(6)3-5/h3-4,8,13,24H,1-2,5-7,9H2,(H,18,22)(H,20,21);1-3,12H,4H2,(H2,10,11).

What are the key properties of 3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?

3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 523.12 g/mol, XLogP of -1.90, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 170597471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).