7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid

C19H23BF3N3O9 — CID 160840017

About 7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid

7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 160840017) has the molecular formula C19H23BF3N3O9 and a molecular weight of 505.21 g/mol. Its IUPAC name is 7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 160840017
• Molecular Formula: C19H23BF3N3O9
• Molecular Weight: 505.21 g/mol
• Exact Mass: 505.15
• IUPAC Name: 7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)[C@H](N)CCC(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22BN3O7.C2HF3O2/c19-11(16(20)23)2-4-13(22)21-7-10(8-21)27-12-3-1-9-5-6-18(26)28-15(9)14(12)17(24)25;3-2(4,5)1(6)7/h1,3,10-11,26H,2,4-8,19H2,(H2,20,23)(H,24,25);(H,6,7)/t11-;/m1./s1
• InChIKey: BQJBNHXFZKJSLB-RFVHGSKJSA-N
• XLogP: -0.38
• TPSA: 202.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.21
LogP ≤ 5	-0.38
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 7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid (CID 160840017) is 7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid is NC(=O)[C@H](N)CCC(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BQJBNHXFZKJSLB-RFVHGSKJSA-N. The full InChI is InChI=1S/C17H22BN3O7.C2HF3O2/c19-11(16(20)23)2-4-13(22)21-7-10(8-21)27-12-3-1-9-5-6-18(26)28-15(9)14(12)17(24)25;3-2(4,5)1(6)7/h1,3,10-11,26H,2,4-8,19H2,(H2,20,23)(H,24,25);(H,6,7)/t11-;/m1./s1.

What are the key properties of 7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid?

7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 505.21 g/mol, XLogP of -0.38, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(4R)-4,5-diamino-5-oxopentanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160840017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).