tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate

C20H29FN4O8S — CID 121264067

About tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate

tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate (PubChem CID 121264067) has the molecular formula C20H29FN4O8S and a molecular weight of 504.54 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate
• PubChem CID: 121264067
• Molecular Formula: C20H29FN4O8S
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.17
• IUPAC Name: tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate
• SMILES: COCCOCN(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)N1C
• InChI: InChI=1S/C20H29FN4O8S/c1-19(2,3)33-18(26)24(13-32-10-9-31-6)17-22-20(4,12-34(29,30)23(17)5)15-11-14(25(27)28)7-8-16(15)21/h7-8,11H,9-10,12-13H2,1-6H3/t20-/m0/s1
• InChIKey: LBRZCDAMTJDRTR-FQEVSTJZSA-N
• XLogP: 2.44
• TPSA: 140.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate?

The IUPAC name of tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate (CID 121264067) is tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate?

The canonical SMILES for tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate is COCCOCN(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)N1C.

What is the InChIKey of tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate?

The InChIKey is LBRZCDAMTJDRTR-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29FN4O8S/c1-19(2,3)33-18(26)24(13-32-10-9-31-6)17-22-20(4,12-34(29,30)23(17)5)15-11-14(25(27)28)7-8-16(15)21/h7-8,11H,9-10,12-13H2,1-6H3/t20-/m0/s1.

What are the key properties of tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate?

tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate has a molecular weight of 504.54 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-(2-methoxyethoxymethyl)carbamate is sourced from PubChem (CID 121264067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).