[4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C19H22BF3N2O8 — CID 145329216

About [4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

[4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 145329216) has the molecular formula C19H22BF3N2O8 and a molecular weight of 474.20 g/mol. Its IUPAC name is [4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: [4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 145329216
• Molecular Formula: C19H22BF3N2O8
• Molecular Weight: 474.20 g/mol
• Exact Mass: 474.14
• IUPAC Name: [4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CN(C)C(=O)CCC(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CC(F)(F)F)C2
• InChI: InChI=1S/C19H22BF3N2O8/c1-25(2)15(27)6-7-16(28)31-10-32-18(29)12-5-3-4-11-8-13(20(30)33-17(11)12)24-14(26)9-19(21,22)23/h3-5,13,30H,6-10H2,1-2H3,(H,24,26)/t13-/m0/s1
• InChIKey: ZTOKKLYCRUNNHY-ZDUSSCGKSA-N
• XLogP: 0.60
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.20
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of [4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 145329216) is [4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for [4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for [4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CN(C)C(=O)CCC(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CC(F)(F)F)C2.

What is the InChIKey of [4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is ZTOKKLYCRUNNHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22BF3N2O8/c1-25(2)15(27)6-7-16(28)31-10-32-18(29)12-5-3-4-11-8-13(20(30)33-17(11)12)24-14(26)9-19(21,22)23/h3-5,13,30H,6-10H2,1-2H3,(H,24,26)/t13-/m0/s1.

What are the key properties of [4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

[4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 474.20 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 145329216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).