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

C26H31F3N2O5 — CID 134961389

IUPACtert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@@H]1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2
InChIInChI=1S/C26H31F3N2O5/c1-25(2,3)35-24(32)31-16-10-11-17(31)13-18(12-16)33-14-20-22(30-36-23(20)15-8-9-15)19-6-4-5-7-21(19)34-26(27,28)29/h4-7,15-18H,8-14H2,1-3H3/t16-,17?,18?/m1/s1
InChIKeyGBYKFCPOUQVCOS-WWDZGPRUSA-N
MW508.54 g/mol
LogP6.56
Rot. Bonds6

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

tert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 134961389) has the molecular formula C26H31F3N2O5 and a molecular weight of 508.54 g/mol. Its IUPAC name is tert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID134961389
Molecular FormulaC26H31F3N2O5
Molecular Weight508.54 g/mol
Exact Mass508.22
IUPAC Nametert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC[C@@H]1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2
InChIInChI=1S/C26H31F3N2O5/c1-25(2,3)35-24(32)31-16-10-11-17(31)13-18(12-16)33-14-20-22(30-36-23(20)15-8-9-15)19-6-4-5-7-21(19)34-26(27,28)29/h4-7,15-18H,8-14H2,1-3H3/t16-,17?,18?/m1/s1
InChIKeyGBYKFCPOUQVCOS-WWDZGPRUSA-N
XLogP6.56
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-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

4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-phenylpiperidine-1-carboxamide
CID 162653782
4-[[(5R)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 134961734
US20240116912, Example 52
CID 164566686
US20240116912, Example 65
CID 171420470
US20240116912, Example 28
CID 171902555
US20240116912, Example 36
CID 171902563
US20240116912, Example 47
CID 171902572
US20240116912, Example 50
CID 171902574
US20240116912, Example 54
CID 171902576
Tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
CID 46904966
Ethyl 1-[5-amino-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 66576461
4-(Azepan-4-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 66906162

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 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) is tert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC[C@@H]1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2.
What is the InChIKey of tert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GBYKFCPOUQVCOS-WWDZGPRUSA-N. The full InChI is InChI=1S/C26H31F3N2O5/c1-25(2,3)35-24(32)31-16-10-11-17(31)13-18(12-16)33-14-20-22(30-36-23(20)15-8-9-15)19-6-4-5-7-21(19)34-26(27,28)29/h4-7,15-18H,8-14H2,1-3H3/t16-,17?,18?/m1/s1.
What are the key properties of tert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 508.54 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 134961389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).