1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate

C24H38BrNO5Si — CID 162677631

About 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate (PubChem CID 162677631) has the molecular formula C24H38BrNO5Si and a molecular weight of 528.56 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
• PubChem CID: 162677631
• Molecular Formula: C24H38BrNO5Si
• Molecular Weight: 528.56 g/mol
• Exact Mass: 527.17
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@]1(Cc2ccc(Br)cc2)C[C@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H38BrNO5Si/c1-22(2,3)30-21(28)26-16-19(31-32(8,9)23(4,5)6)15-24(26,20(27)29-7)14-17-10-12-18(25)13-11-17/h10-13,19H,14-16H2,1-9H3/t19-,24-/m0/s1
• InChIKey: PRLMZDVGQYYLHE-CYFREDJKSA-N
• XLogP: 5.93
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate (CID 162677631) is 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(Cc2ccc(Br)cc2)C[C@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?

The InChIKey is PRLMZDVGQYYLHE-CYFREDJKSA-N. The full InChI is InChI=1S/C24H38BrNO5Si/c1-22(2,3)30-21(28)26-16-19(31-32(8,9)23(4,5)6)15-24(26,20(27)29-7)14-17-10-12-18(25)13-11-17/h10-13,19H,14-16H2,1-9H3/t19-,24-/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 528.56 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 162677631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).