7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C17H19BN4O6 — CID 156683574

About 7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156683574) has the molecular formula C17H19BN4O6 and a molecular weight of 387.18 g/mol. Its IUPAC name is 7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 156683574
• Molecular Formula: C17H19BN4O6
• Molecular Weight: 387.18 g/mol
• Exact Mass: 387.15
• IUPAC Name: 7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: [2H]C(N)(C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1)c1cnc[nH]1
• InChI: InChI=1S/C17H19BN4O6/c19-14(11-5-20-8-21-11)16(23)22-6-10(7-22)27-12-2-1-9-3-4-18(26)28-15(9)13(12)17(24)25/h1-2,5,8,10,14,26H,3-4,6-7,19H2,(H,20,21)(H,24,25)/i14D
• InChIKey: CAHUDGVGUAJGGS-FCFVPJCTSA-N
• XLogP: -0.19
• TPSA: 151.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.18
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156683574) is 7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is [2H]C(N)(C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1)c1cnc[nH]1.

What is the InChIKey of 7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is CAHUDGVGUAJGGS-FCFVPJCTSA-N. The full InChI is InChI=1S/C17H19BN4O6/c19-14(11-5-20-8-21-11)16(23)22-6-10(7-22)27-12-2-1-9-3-4-18(26)28-15(9)13(12)17(24)25/h1-2,5,8,10,14,26H,3-4,6-7,19H2,(H,20,21)(H,24,25)/i14D.

What are the key properties of 7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 387.18 g/mol, XLogP of -0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[2-amino-2-deuterio-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156683574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).