[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

C103H116BF3N12O13S — CID 159662929

About [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159662929) has the molecular formula C103H116BF3N12O13S and a molecular weight of 1830.00 g/mol. Its IUPAC name is [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 159662929
• Molecular Formula: C103H116BF3N12O13S
• Molecular Weight: 1830.00 g/mol
• Exact Mass: 1828.86
• IUPAC Name: [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC1(C)OB(c2cnc3[nH]ccc3c2)OC1(C)C.CC1(C)OC(=O)N(C2CC=C(OS(=O)(=O)C(F)(F)F)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CC=C(c3cnc4[nH]ccc4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4[nH]ccc4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4[nH]ccc4c3)CC2)[C@H]1c1ccccc1
• InChI: InChI=1S/2C24H27N3O2.C24H25N3O2.C18H20F3NO5S.C13H17BN2O2/c3*1-24(2)21(17-6-4-3-5-7-17)27(23(28)29-24)20-10-8-16(9-11-20)19-14-18-12-13-25-22(18)26-15-19;1-17(2)15(12-6-4-3-5-7-12)22(16(23)26-17)13-8-10-14(11-9-13)27-28(24,25)18(19,20)21;1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10/h2*3-7,12-16,20-21H,8-11H2,1-2H3,(H,25,26);3-8,12-15,20-21H,9-11H2,1-2H3,(H,25,26);3-7,10,13,15H,8-9,11H2,1-2H3;5-8H,1-4H3,(H,15,16)/t2*16?,20?,21-;20?,21-;13?,15-;/m0000./s1
• InChIKey: MTAQWJVDGRNACW-NFQMXTIBSA-N
• XLogP: 22.72
• TPSA: 294.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.00
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 159662929) is [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is CC1(C)OB(c2cnc3[nH]ccc3c2)OC1(C)C.CC1(C)OC(=O)N(C2CC=C(OS(=O)(=O)C(F)(F)F)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CC=C(c3cnc4[nH]ccc4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4[nH]ccc4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4[nH]ccc4c3)CC2)[C@H]1c1ccccc1.

What is the InChIKey of [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is MTAQWJVDGRNACW-NFQMXTIBSA-N. The full InChI is InChI=1S/2C24H27N3O2.C24H25N3O2.C18H20F3NO5S.C13H17BN2O2/c3*1-24(2)21(17-6-4-3-5-7-17)27(23(28)29-24)20-10-8-16(9-11-20)19-14-18-12-13-25-22(18)26-15-19;1-17(2)15(12-6-4-3-5-7-12)22(16(23)26-17)13-8-10-14(11-9-13)27-28(24,25)18(19,20)21;1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10/h2*3-7,12-16,20-21H,8-11H2,1-2H3,(H,25,26);3-8,12-15,20-21H,9-11H2,1-2H3,(H,25,26);3-7,10,13,15H,8-9,11H2,1-2H3;5-8H,1-4H3,(H,15,16)/t2*16?,20?,21-;20?,21-;13?,15-;/m0000./s1.

What are the key properties of [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?

[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1830.00 g/mol, XLogP of 22.72, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;bis((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159662929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).