tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane

C38H63BrF2N6O9 — CID 159128212

About tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane

tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane (PubChem CID 159128212) has the molecular formula C38H63BrF2N6O9 and a molecular weight of 865.85 g/mol. Its IUPAC name is tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane.

Molecular Properties

• Compound Name: tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane
• PubChem CID: 159128212
• Molecular Formula: C38H63BrF2N6O9
• Molecular Weight: 865.85 g/mol
• Exact Mass: 864.38
• IUPAC Name: tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane
• SMILES: C.CC(=O)C(F)n1c(CN(C)C(=O)OC(C)(C)C)cnc1C1CCOCC1.CCOC(=O)C(F)Br.CN(Cc1cnc(C2CCOCC2)[nH]1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28FN3O4.C15H25N3O3.C4H6BrFO2.CH4/c1-12(23)15(19)22-14(11-21(5)17(24)26-18(2,3)4)10-20-16(22)13-6-8-25-9-7-13;1-15(2,3)21-14(19)18(4)10-12-9-16-13(17-12)11-5-7-20-8-6-11;1-2-8-4(7)3(5)6;/h10,13,15H,6-9,11H2,1-5H3;9,11H,5-8,10H2,1-4H3,(H,16,17);3H,2H2,1H3;1H4
• InChIKey: KGNUNVOCKKBOIW-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 167.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.85
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane?

The IUPAC name of tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane (CID 159128212) is tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane.

What is the SMILES notation for tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane?

The canonical SMILES for tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane is C.CC(=O)C(F)n1c(CN(C)C(=O)OC(C)(C)C)cnc1C1CCOCC1.CCOC(=O)C(F)Br.CN(Cc1cnc(C2CCOCC2)[nH]1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane?

The InChIKey is KGNUNVOCKKBOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O4.C15H25N3O3.C4H6BrFO2.CH4/c1-12(23)15(19)22-14(11-21(5)17(24)26-18(2,3)4)10-20-16(22)13-6-8-25-9-7-13;1-15(2,3)21-14(19)18(4)10-12-9-16-13(17-12)11-5-7-20-8-6-11;1-2-8-4(7)3(5)6;/h10,13,15H,6-9,11H2,1-5H3;9,11H,5-8,10H2,1-4H3,(H,16,17);3H,2H2,1H3;1H4.

What are the key properties of tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane?

tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane has a molecular weight of 865.85 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane is sourced from PubChem (CID 159128212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).