tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile

C56H70BBrF3N9O9 — CID 159480407

About tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile

tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile (PubChem CID 159480407) has the molecular formula C56H70BBrF3N9O9 and a molecular weight of 1160.94 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile
• PubChem CID: 159480407
• Molecular Formula: C56H70BBrF3N9O9
• Molecular Weight: 1160.94 g/mol
• Exact Mass: 1159.45
• IUPAC Name: tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc(Br)cn2)C1.Cc1nc(-c2ccc(C(=O)C[C@@H]3CCN(C#N)C3)nc2)cc(C(F)(F)F)n1
• InChI: InChI=1S/C22H33BN2O5.C18H16F3N5O.C16H21BrN2O3/c1-20(2,3)28-19(27)25-11-10-15(14-25)12-18(26)17-9-8-16(13-24-17)23-29-21(4,5)22(6,7)30-23;1-11-24-15(7-17(25-11)18(19,20)21)13-2-3-14(23-8-13)16(27)6-12-4-5-26(9-12)10-22;1-16(2,3)22-15(21)19-7-6-11(10-19)8-14(20)13-5-4-12(17)9-18-13/h8-9,13,15H,10-12,14H2,1-7H3;2-3,7-8,12H,4-6,9H2,1H3;4-5,9,11H,6-8,10H2,1-3H3/t15-;12-;11-/m000/s1
• InChIKey: LWXUJXBLKXEITL-XEPPULMJSA-N
• XLogP: 10.13
• TPSA: 220.23 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.94
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile?

The IUPAC name of tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile (CID 159480407) is tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile.

What is the SMILES notation for tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile?

The canonical SMILES for tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile is CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2ccc(Br)cn2)C1.Cc1nc(-c2ccc(C(=O)C[C@@H]3CCN(C#N)C3)nc2)cc(C(F)(F)F)n1.

What is the InChIKey of tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile?

The InChIKey is LWXUJXBLKXEITL-XEPPULMJSA-N. The full InChI is InChI=1S/C22H33BN2O5.C18H16F3N5O.C16H21BrN2O3/c1-20(2,3)28-19(27)25-11-10-15(14-25)12-18(26)17-9-8-16(13-24-17)23-29-21(4,5)22(6,7)30-23;1-11-24-15(7-17(25-11)18(19,20)21)13-2-3-14(23-8-13)16(27)6-12-4-5-26(9-12)10-22;1-16(2,3)22-15(21)19-7-6-11(10-19)8-14(20)13-5-4-12(17)9-18-13/h8-9,13,15H,10-12,14H2,1-7H3;2-3,7-8,12H,4-6,9H2,1H3;4-5,9,11H,6-8,10H2,1-3H3/t15-;12-;11-/m000/s1.

What are the key properties of tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile?

tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile has a molecular weight of 1160.94 g/mol, XLogP of 10.13, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-oxo-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 159480407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).