acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate

C23H22ClFN4O6 — CID 159227878

About acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate

acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate (PubChem CID 159227878) has the molecular formula C23H22ClFN4O6 and a molecular weight of 504.90 g/mol. Its IUPAC name is acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate
• PubChem CID: 159227878
• Molecular Formula: C23H22ClFN4O6
• Molecular Weight: 504.90 g/mol
• Exact Mass: 504.12
• IUPAC Name: acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate
• SMILES: CC(=O)OCOC(=O)[C@H](O)CN(CC(=O)C1=NN=NC1)Cc1ccc(-c2cc(Cl)ccc2F)cc1
• InChI: InChI=1S/C23H22ClFN4O6/c1-14(30)34-13-35-23(33)22(32)12-29(11-21(31)20-9-26-28-27-20)10-15-2-4-16(5-3-15)18-8-17(24)6-7-19(18)25/h2-8,22,32H,9-13H2,1H3/t22-/m1/s1
• InChIKey: DAOYGVDDRHIGKC-JOCHJYFZSA-N
• XLogP: 2.76
• TPSA: 130.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.90
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate?

The IUPAC name of acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate (CID 159227878) is acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate.

What is the SMILES notation for acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate?

The canonical SMILES for acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate is CC(=O)OCOC(=O)[C@H](O)CN(CC(=O)C1=NN=NC1)Cc1ccc(-c2cc(Cl)ccc2F)cc1.

What is the InChIKey of acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate?

The InChIKey is DAOYGVDDRHIGKC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22ClFN4O6/c1-14(30)34-13-35-23(33)22(32)12-29(11-21(31)20-9-26-28-27-20)10-15-2-4-16(5-3-15)18-8-17(24)6-7-19(18)25/h2-8,22,32H,9-13H2,1H3/t22-/m1/s1.

What are the key properties of acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate?

acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate has a molecular weight of 504.90 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 159227878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).