2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride

C19H30BCl2FN2O5 — CID 174052182

About 2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride

2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride (PubChem CID 174052182) has the molecular formula C19H30BCl2FN2O5 and a molecular weight of 467.17 g/mol. Its IUPAC name is 2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride
• PubChem CID: 174052182
• Molecular Formula: C19H30BCl2FN2O5
• Molecular Weight: 467.17 g/mol
• Exact Mass: 466.16
• IUPAC Name: 2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride
• SMILES: COCC(N)C(=O)N[C@@H](CCOc1ccc(Cl)c(F)c1)B1OC(C)(C)C(C)(C)O1.Cl
• InChI: InChI=1S/C19H29BClFN2O5.ClH/c1-18(2)19(3,4)29-20(28-18)16(24-17(25)15(23)11-26-5)8-9-27-12-6-7-13(21)14(22)10-12;/h6-7,10,15-16H,8-9,11,23H2,1-5H3,(H,24,25);1H/t15?,16-;/m0./s1
• InChIKey: GQIXYNXIZIIIFK-UFUZRDLVSA-N
• XLogP: 2.76
• TPSA: 92.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.17
LogP ≤ 5	2.76
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 2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride?

The IUPAC name of 2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride (CID 174052182) is 2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride.

What is the SMILES notation for 2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride?

The canonical SMILES for 2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride is COCC(N)C(=O)N[C@@H](CCOc1ccc(Cl)c(F)c1)B1OC(C)(C)C(C)(C)O1.Cl.

What is the InChIKey of 2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride?

The InChIKey is GQIXYNXIZIIIFK-UFUZRDLVSA-N. The full InChI is InChI=1S/C19H29BClFN2O5.ClH/c1-18(2)19(3,4)29-20(28-18)16(24-17(25)15(23)11-26-5)8-9-27-12-6-7-13(21)14(22)10-12;/h6-7,10,15-16H,8-9,11,23H2,1-5H3,(H,24,25);1H/t15?,16-;/m0./s1.

What are the key properties of 2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride?

2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride has a molecular weight of 467.17 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-3-(4-chloro-3-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-methoxypropanamide;hydrochloride is sourced from PubChem (CID 174052182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).