2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate

C62H68BClF6N2O12 — CID 159570118

About 2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate

2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate (PubChem CID 159570118) has the molecular formula C62H68BClF6N2O12 and a molecular weight of 1193.48 g/mol. Its IUPAC name is 2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate.

Molecular Properties

• Compound Name: 2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
• PubChem CID: 159570118
• Molecular Formula: C62H68BClF6N2O12
• Molecular Weight: 1193.48 g/mol
• Exact Mass: 1192.45
• IUPAC Name: 2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
• SMILES: CC1(C)CCC=C1B1OC(C)(C)C(C)(C)O1.CC1(C)CCC=C1c1ccc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)cc1OC(F)(F)F.CCOC(=O)C[C@@H](c1ccc(OCc2ccc(Cl)c(OC(F)(F)F)c2)cc1)c1ccon1
• InChI: InChI=1S/C27H26F3NO5.C22H19ClF3NO5.C13H23BO2/c1-26(2)12-3-4-22(26)20-10-5-17(14-24(20)36-27(28,29)30)16-34-19-8-6-18(7-9-19)21(15-25(32)33)23-11-13-35-31-23;1-2-29-21(28)12-17(19-9-10-31-27-19)15-4-6-16(7-5-15)30-13-14-3-8-18(23)20(11-14)32-22(24,25)26;1-11(2)9-7-8-10(11)14-15-12(3,4)13(5,6)16-14/h4-11,13-14,21H,3,12,15-16H2,1-2H3,(H,32,33);3-11,17H,2,12-13H2,1H3;8H,7,9H2,1-6H3/t21-;17-;/m00./s1
• InChIKey: MHRYOSBMBKUBBS-HBXIHFRHSA-N
• XLogP: 16.22
• TPSA: 171.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.48
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?

The IUPAC name of 2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate (CID 159570118) is 2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate.

What is the SMILES notation for 2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?

The canonical SMILES for 2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate is CC1(C)CCC=C1B1OC(C)(C)C(C)(C)O1.CC1(C)CCC=C1c1ccc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)cc1OC(F)(F)F.CCOC(=O)C[C@@H](c1ccc(OCc2ccc(Cl)c(OC(F)(F)F)c2)cc1)c1ccon1.

What is the InChIKey of 2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?

The InChIKey is MHRYOSBMBKUBBS-HBXIHFRHSA-N. The full InChI is InChI=1S/C27H26F3NO5.C22H19ClF3NO5.C13H23BO2/c1-26(2)12-3-4-22(26)20-10-5-17(14-24(20)36-27(28,29)30)16-34-19-8-6-18(7-9-19)21(15-25(32)33)23-11-13-35-31-23;1-2-29-21(28)12-17(19-9-10-31-27-19)15-4-6-16(7-5-15)30-13-14-3-8-18(23)20(11-14)32-22(24,25)26;1-11(2)9-7-8-10(11)14-15-12(3,4)13(5,6)16-14/h4-11,13-14,21H,3,12,15-16H2,1-2H3,(H,32,33);3-11,17H,2,12-13H2,1H3;8H,7,9H2,1-6H3/t21-;17-;/m00./s1.

What are the key properties of 2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?

2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate has a molecular weight of 1193.48 g/mol, XLogP of 16.22, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate is sourced from PubChem (CID 159570118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).