tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C26H34FN3O6 — CID 167526483

About tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 167526483) has the molecular formula C26H34FN3O6 and a molecular weight of 503.57 g/mol. Its IUPAC name is tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 167526483
• Molecular Formula: C26H34FN3O6
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: COCCOCCNC(=O)c1nc2c(cc1Cc1ccc(F)cc1)N(C(=O)OC(C)(C)C)[C@@H](C)CO2
• InChI: InChI=1S/C26H34FN3O6/c1-17-16-35-24-21(30(17)25(32)36-26(2,3)4)15-19(14-18-6-8-20(27)9-7-18)22(29-24)23(31)28-10-11-34-13-12-33-5/h6-9,15,17H,10-14,16H2,1-5H3,(H,28,31)/t17-/m0/s1
• InChIKey: LGSANISTYIOEGP-KRWDZBQOSA-N
• XLogP: 3.73
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 167526483) is tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is COCCOCCNC(=O)c1nc2c(cc1Cc1ccc(F)cc1)N(C(=O)OC(C)(C)C)[C@@H](C)CO2.

What is the InChIKey of tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is LGSANISTYIOEGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H34FN3O6/c1-17-16-35-24-21(30(17)25(32)36-26(2,3)4)15-19(14-18-6-8-20(27)9-7-18)22(29-24)23(31)28-10-11-34-13-12-33-5/h6-9,15,17H,10-14,16H2,1-5H3,(H,28,31)/t17-/m0/s1.

What are the key properties of tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 503.57 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 167526483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).