2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H20BF3N2O6 — CID 153354740

About 2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 153354740) has the molecular formula C18H20BF3N2O6 and a molecular weight of 428.17 g/mol. Its IUPAC name is 2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 153354740
• Molecular Formula: C18H20BF3N2O6
• Molecular Weight: 428.17 g/mol
• Exact Mass: 428.14
• IUPAC Name: 2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)c1c(OC2CN(C(=O)[C@H]3C[C@@H](C(F)(F)F)CN3)C2)ccc2c1OB(O)CC2
• InChI: InChI=1S/C18H20BF3N2O6/c20-18(21,22)10-5-12(23-6-10)16(25)24-7-11(8-24)29-13-2-1-9-3-4-19(28)30-15(9)14(13)17(26)27/h1-2,10-12,23,28H,3-8H2,(H,26,27)/t10-,12-/m1/s1
• InChIKey: MQAVYYALYDISOK-ZYHUDNBSSA-N
• XLogP: 0.93
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.17
LogP ≤ 5	0.93
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 2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 153354740) is 2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1c(OC2CN(C(=O)[C@H]3C[C@@H](C(F)(F)F)CN3)C2)ccc2c1OB(O)CC2.

What is the InChIKey of 2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is MQAVYYALYDISOK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C18H20BF3N2O6/c20-18(21,22)10-5-12(23-6-10)16(25)24-7-11(8-24)29-13-2-1-9-3-4-19(28)30-15(9)14(13)17(26)27/h1-2,10-12,23,28H,3-8H2,(H,26,27)/t10-,12-/m1/s1.

What are the key properties of 2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 428.17 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-7-[1-[(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 153354740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).