ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate

C29H29Cl2F3N2O6 — CID 121418834

About ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate

ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate (PubChem CID 121418834) has the molecular formula C29H29Cl2F3N2O6 and a molecular weight of 629.46 g/mol. Its IUPAC name is ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate
• PubChem CID: 121418834
• Molecular Formula: C29H29Cl2F3N2O6
• Molecular Weight: 629.46 g/mol
• Exact Mass: 628.14
• IUPAC Name: ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1nc(C2(O)[C@H]3CC[C@H]2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)oc1C(F)(F)F
• InChI: InChI=1S/C29H29Cl2F3N2O6/c1-2-39-22(37)12-21-26(29(32,33)34)41-27(35-21)28(38)15-8-9-16(28)11-17(10-15)40-13-18-24(36-42-25(18)14-6-7-14)23-19(30)4-3-5-20(23)31/h3-5,14-17,38H,2,6-13H2,1H3/t15-,16-,17?,28?/m0/s1
• InChIKey: UKFBQAXYRXRWCJ-QBKOGAOASA-N
• XLogP: 7.23
• TPSA: 107.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.46
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate (CID 121418834) is ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate is CCOC(=O)Cc1nc(C2(O)[C@H]3CC[C@H]2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)oc1C(F)(F)F.

What is the InChIKey of ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate?

The InChIKey is UKFBQAXYRXRWCJ-QBKOGAOASA-N. The full InChI is InChI=1S/C29H29Cl2F3N2O6/c1-2-39-22(37)12-21-26(29(32,33)34)41-27(35-21)28(38)15-8-9-16(28)11-17(10-15)40-13-18-24(36-42-25(18)14-6-7-14)23-19(30)4-3-5-20(23)31/h3-5,14-17,38H,2,6-13H2,1H3/t15-,16-,17?,28?/m0/s1.

What are the key properties of ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate?

ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate has a molecular weight of 629.46 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(1S,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]acetate is sourced from PubChem (CID 121418834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).