7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C17H23BN2O6 — CID 161148054

About 7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 161148054) has the molecular formula C17H23BN2O6 and a molecular weight of 362.19 g/mol. Its IUPAC name is 7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 161148054
• Molecular Formula: C17H23BN2O6
• Molecular Weight: 362.19 g/mol
• Exact Mass: 362.16
• IUPAC Name: 7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CC[C@](C)(N)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1
• InChI: InChI=1S/C17H23BN2O6/c1-3-17(2,19)16(23)20-8-11(9-20)25-12-5-4-10-6-7-18(24)26-14(10)13(12)15(21)22/h4-5,11,24H,3,6-9,19H2,1-2H3,(H,21,22)/t17-/m0/s1
• InChIKey: UOHSQADJEWWCML-KRWDZBQOSA-N
• XLogP: 0.52
• TPSA: 122.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.19
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 161148054) is 7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for 7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC[C@](C)(N)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1.

What is the InChIKey of 7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is UOHSQADJEWWCML-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23BN2O6/c1-3-17(2,19)16(23)20-8-11(9-20)25-12-5-4-10-6-7-18(24)26-14(10)13(12)15(21)22/h4-5,11,24H,3,6-9,19H2,1-2H3,(H,21,22)/t17-/m0/s1.

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

7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 362.19 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(2S)-2-amino-2-methylbutanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 161148054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).