1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

C49H55BrN4O11 — CID 158106765

About 1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 158106765) has the molecular formula C49H55BrN4O11 and a molecular weight of 955.90 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 158106765
• Molecular Formula: C49H55BrN4O11
• Molecular Weight: 955.90 g/mol
• Exact Mass: 954.31
• IUPAC Name: 1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COC(=O)C1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1cccc(OCCBr)c1.O=C(O)C1CN(C(=O)Oc2ccccc2)C[C@H]1Cc1cccc(OCCc2noc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C29H27N3O6.C20H28BrNO5/c33-28(34)25-19-32(29(35)37-23-11-5-2-6-12-23)18-22(25)16-20-8-7-13-24(17-20)36-15-14-26-30-27(38-31-26)21-9-3-1-4-10-21;1-20(2,3)27-19(24)22-12-15(17(13-22)18(23)25-4)10-14-6-5-7-16(11-14)26-9-8-21/h1-13,17,22,25H,14-16,18-19H2,(H,33,34);5-7,11,15,17H,8-10,12-13H2,1-4H3/t22-,25?;15-,17?/m11/s1
• InChIKey: FPXVDPGNQKERLU-CYRITHDOSA-N
• XLogP: 8.39
• TPSA: 180.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.90
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 158106765) is 1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is COC(=O)C1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1cccc(OCCBr)c1.O=C(O)C1CN(C(=O)Oc2ccccc2)C[C@H]1Cc1cccc(OCCc2noc(-c3ccccc3)n2)c1.

What is the InChIKey of 1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is FPXVDPGNQKERLU-CYRITHDOSA-N. The full InChI is InChI=1S/C29H27N3O6.C20H28BrNO5/c33-28(34)25-19-32(29(35)37-23-11-5-2-6-12-23)18-22(25)16-20-8-7-13-24(17-20)36-15-14-26-30-27(38-31-26)21-9-3-1-4-10-21;1-20(2,3)27-19(24)22-12-15(17(13-22)18(23)25-4)10-14-6-5-7-16(11-14)26-9-8-21/h1-13,17,22,25H,14-16,18-19H2,(H,33,34);5-7,11,15,17H,8-10,12-13H2,1-4H3/t22-,25?;15-,17?/m11/s1.

What are the key properties of 1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?

1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 955.90 g/mol, XLogP of 8.39, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 158106765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).