5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C18H24BNO5S — CID 176816482

About 5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 176816482) has the molecular formula C18H24BNO5S and a molecular weight of 377.27 g/mol. Its IUPAC name is 5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• PubChem CID: 176816482
• Molecular Formula: C18H24BNO5S
• Molecular Weight: 377.27 g/mol
• Exact Mass: 377.15
• IUPAC Name: 5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• SMILES: CC1CN(CCSc2ccc3c(c2C(=O)O)OB(O)C2CC32)CC(C)O1
• InChI: InChI=1S/C18H24BNO5S/c1-10-8-20(9-11(2)24-10)5-6-26-15-4-3-12-13-7-14(13)19(23)25-17(12)16(15)18(21)22/h3-4,10-11,13-14,23H,5-9H2,1-2H3,(H,21,22)
• InChIKey: CIOXVTQIGHZLAV-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.27
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
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 5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The IUPAC name of 5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 176816482) is 5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

What is the SMILES notation for 5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The canonical SMILES for 5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is CC1CN(CCSc2ccc3c(c2C(=O)O)OB(O)C2CC32)CC(C)O1.

What is the InChIKey of 5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The InChIKey is CIOXVTQIGHZLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO5S/c1-10-8-20(9-11(2)24-10)5-6-26-15-4-3-12-13-7-14(13)19(23)25-17(12)16(15)18(21)22/h3-4,10-11,13-14,23H,5-9H2,1-2H3,(H,21,22).

What are the key properties of 5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 377.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,6-dimethylmorpholin-4-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 176816482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).