tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate

C31H32F4N2O4 — CID 139345546

IUPACtert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3ccccc3C(F)(F)F)noc2C2CC2)c(F)c1
InChIInChI=1S/C31H32F4N2O4/c1-30(2,3)40-29(38)18-10-11-25(24(32)13-18)37-15-19-12-20(37)14-26(19)39-16-22-27(36-41-28(22)17-8-9-17)21-6-4-5-7-23(21)31(33,34)35/h4-7,10-11,13,17,19-20,26H,8-9,12,14-16H2,1-3H3/t19-,20-,26+/m0/s1
InChIKeyDXZNQXVGKVOLDW-CUVVAGTFSA-N
MW572.60 g/mol
LogP7.52
Rot. Bonds7

About tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate

tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate (PubChem CID 139345546) has the molecular formula C31H32F4N2O4 and a molecular weight of 572.60 g/mol. Its IUPAC name is tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate
PubChem CID139345546
Molecular FormulaC31H32F4N2O4
Molecular Weight572.60 g/mol
Exact Mass572.23
IUPAC Nametert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3ccccc3C(F)(F)F)noc2C2CC2)c(F)c1
InChIInChI=1S/C31H32F4N2O4/c1-30(2,3)40-29(38)18-10-11-25(24(32)13-18)37-15-19-12-20(37)14-26(19)39-16-22-27(36-41-28(22)17-8-9-17)21-6-4-5-7-23(21)31(33,34)35/h4-7,10-11,13,17,19-20,26H,8-9,12,14-16H2,1-3H3/t19-,20-,26+/m0/s1
InChIKeyDXZNQXVGKVOLDW-CUVVAGTFSA-N
XLogP7.52
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.60
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate with MolForge

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Related Compounds

tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
CID 139345666
methyl 2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]acetate
CID 139364910
3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]butanoic acid
CID 139345357
4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,5-difluorobenzoic acid
CID 139345279
methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 118596340
4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-dodecylsulfonyl-3-fluorobenzamide
CID 139345473
2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 59053730
4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-3-methylbenzamide
CID 139345286
N-(10-acetamidodecylsulfonyl)-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzamide
CID 139345663
2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazole-5-carboxylic acid
CID 123579589
2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazole-5-carboxylic acid
CID 140625166
methyl 2-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate
CID 130282816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate?
The IUPAC name of tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate (CID 139345546) is tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3ccccc3C(F)(F)F)noc2C2CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate?
The InChIKey is DXZNQXVGKVOLDW-CUVVAGTFSA-N. The full InChI is InChI=1S/C31H32F4N2O4/c1-30(2,3)40-29(38)18-10-11-25(24(32)13-18)37-15-19-12-20(37)14-26(19)39-16-22-27(36-41-28(22)17-8-9-17)21-6-4-5-7-23(21)31(33,34)35/h4-7,10-11,13,17,19-20,26H,8-9,12,14-16H2,1-3H3/t19-,20-,26+/m0/s1.
What are the key properties of tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate?
tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate has a molecular weight of 572.60 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzoate is sourced from PubChem (CID 139345546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).