tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate

C18H28FN3O4 — CID 157093694

IUPACtert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate
SMILESCC(=O)C(F)n1c(CN(C)C(=O)OC(C)(C)C)cnc1C1CCOCC1
InChIInChI=1S/C18H28FN3O4/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/h10,13,15H,6-9,11H2,1-5H3
InChIKeyHAIIFGCXERLBPI-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate (PubChem CID 157093694) has the molecular formula C18H28FN3O4 and a molecular weight of 369.44 g/mol. Its IUPAC name is tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate
PubChem CID157093694
Molecular FormulaC18H28FN3O4
Molecular Weight369.44 g/mol
Exact Mass369.21
IUPAC Nametert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate
SMILESCC(=O)C(F)n1c(CN(C)C(=O)OC(C)(C)C)cnc1C1CCOCC1
InChIInChI=1S/C18H28FN3O4/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/h10,13,15H,6-9,11H2,1-5H3
InChIKeyHAIIFGCXERLBPI-UHFFFAOYSA-N
XLogP3.20
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10858362, Example 62
CID 122652305
Ethyl 2-fluoro-2-[5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]acetate
CID 139558248
Ethyl 2-fluoro-2-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]acetate
CID 139558269
5-Fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
CID 139558292
Tert-butyl 2-cyclopropyl-5-[[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylate
CID 139571105
Ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate
CID 139574366
tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid
CID 157093692
1-Fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one
CID 157093693
tert-butyl N-[2-[4-methyl-2-(oxan-4-yl)imidazol-1-yl]ethyl]carbamate
CID 139556318
7-Methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
CID 139558189
tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate
CID 139558226
Tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate
CID 139558331

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?
The IUPAC name of tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate (CID 157093694) is tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate is CC(=O)C(F)n1c(CN(C)C(=O)OC(C)(C)C)cnc1C1CCOCC1.
What is the InChIKey of tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate?
The InChIKey is HAIIFGCXERLBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O4/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/h10,13,15H,6-9,11H2,1-5H3.
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-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate has a molecular weight of 369.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 157093694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).