tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H30F2N2O4 — CID 169227548

IUPACtert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(OCc1c(-c3c(F)cccc3F)noc1C1CC1)C2
InChIInChI=1S/C25H30F2N2O4/c1-25(2,3)32-24(30)29-15-9-10-16(29)12-17(11-15)31-13-18-22(28-33-23(18)14-7-8-14)21-19(26)5-4-6-20(21)27/h4-6,14-17H,7-13H2,1-3H3
InChIKeyNUTUWWZXEWXBPB-UHFFFAOYSA-N
MW460.52 g/mol
LogP5.94
Rot. Bonds5

About tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169227548) has the molecular formula C25H30F2N2O4 and a molecular weight of 460.52 g/mol. Its IUPAC name is tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169227548
Molecular FormulaC25H30F2N2O4
Molecular Weight460.52 g/mol
Exact Mass460.22
IUPAC Nametert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(OCc1c(-c3c(F)cccc3F)noc1C1CC1)C2
InChIInChI=1S/C25H30F2N2O4/c1-25(2,3)32-24(30)29-15-9-10-16(29)12-17(11-15)31-13-18-22(28-33-23(18)14-7-8-14)21-19(26)5-4-6-20(21)27/h4-6,14-17H,7-13H2,1-3H3
InChIKeyNUTUWWZXEWXBPB-UHFFFAOYSA-N
XLogP5.94
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2450033
(2-Oxo-2-piperidin-1-ylethyl) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614597
US20240116912, Example 26
CID 171902553
US20240116912, Example 55
CID 171902577
tert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 134961389
(2-Oxo-2-pyrrolidin-1-ylethyl) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2450031
isobutyl 3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxylate
CID 56877517
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 58631215
Tert-butyl 4-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazol-4-yl)methoxy)piperidine-1-carboxylate
CID 67981337
Tert-butyl 3-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazol-4-yl)methoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67983217
4-(8-Azabicyclo[3.2.1]octan-3-yloxymethyl)-5-cyclopropyl-3-(2,3-difluorophenyl)-1,2-oxazole
CID 67983724
4-(8-Azabicyclo[3.2.1]octan-3-yloxymethyl)-5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazole
CID 67983738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 169227548) is tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(OCc1c(-c3c(F)cccc3F)noc1C1CC1)C2.
What is the InChIKey of tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NUTUWWZXEWXBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O4/c1-25(2,3)32-24(30)29-15-9-10-16(29)12-17(11-15)31-13-18-22(28-33-23(18)14-7-8-14)21-19(26)5-4-6-20(21)27/h4-6,14-17H,7-13H2,1-3H3.
What are the key properties of tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 460.52 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169227548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).