3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one

C70H96BrClF9N13O12S2 — CID 161269166

About 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one

3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one (PubChem CID 161269166) has the molecular formula C70H96BrClF9N13O12S2 and a molecular weight of 1662.09 g/mol. Its IUPAC name is 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one
• PubChem CID: 161269166
• Molecular Formula: C70H96BrClF9N13O12S2
• Molecular Weight: 1662.09 g/mol
• Exact Mass: 1659.55
• IUPAC Name: 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one
• SMILES: CC(C)(CCO)C(F)(F)F.CC(C)(CCOC1CCNC1=O)C(F)(F)F.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC(C)(C)C(F)(F)F)C4=O)nc3N1C2.O=C1NCCC1Br
• InChI: InChI=1S/C30H39F3N6O5S.C20H24ClN5O3S.C10H16F3NO2.C6H11F3O.C4H6BrNO/c1-28(2,30(31,32)33)13-16-44-21-12-15-38(27(21)41)23-11-10-20-25(36-23)39-18-19(17-29(39,3)4)7-6-14-34-22-8-5-9-24(35-22)45(42,43)37-26(20)40;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-9(2,10(11,12)13)4-6-16-7-3-5-14-8(7)15;1-5(2,3-4-10)6(7,8)9;5-3-1-2-6-4(3)7/h5,8-11,19,21H,6-7,12-18H2,1-4H3,(H,34,35)(H,37,40);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);7H,3-6H2,1-2H3,(H,14,15);10H,3-4H2,1-2H3;3H,1-2H2,(H,6,7)/t19-,21?;13-;;;/m00.../s1
• InChIKey: VDOUAVIERUKCDS-NYXIGBGGSA-N
• XLogP: 11.66
• TPSA: 325.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1662.09
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one?

The IUPAC name of 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one (CID 161269166) is 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one.

What is the SMILES notation for 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one?

The canonical SMILES for 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one is CC(C)(CCO)C(F)(F)F.CC(C)(CCOC1CCNC1=O)C(F)(F)F.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC(C)(C)C(F)(F)F)C4=O)nc3N1C2.O=C1NCCC1Br.

What is the InChIKey of 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one?

The InChIKey is VDOUAVIERUKCDS-NYXIGBGGSA-N. The full InChI is InChI=1S/C30H39F3N6O5S.C20H24ClN5O3S.C10H16F3NO2.C6H11F3O.C4H6BrNO/c1-28(2,30(31,32)33)13-16-44-21-12-15-38(27(21)41)23-11-10-20-25(36-23)39-18-19(17-29(39,3)4)7-6-14-34-22-8-5-9-24(35-22)45(42,43)37-26(20)40;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-9(2,10(11,12)13)4-6-16-7-3-5-14-8(7)15;1-5(2,3-4-10)6(7,8)9;5-3-1-2-6-4(3)7/h5,8-11,19,21H,6-7,12-18H2,1-4H3,(H,34,35)(H,37,40);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);7H,3-6H2,1-2H3,(H,14,15);10H,3-4H2,1-2H3;3H,1-2H2,(H,6,7)/t19-,21?;13-;;;/m00.../s1.

What are the key properties of 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one?

3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one has a molecular weight of 1662.09 g/mol, XLogP of 11.66, 11 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;4,4,4-trifluoro-3,3-dimethylbutan-1-ol;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one is sourced from PubChem (CID 161269166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).