1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate

C20H37NO5Si — CID 102086984

About 1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 102086984) has the molecular formula C20H37NO5Si and a molecular weight of 399.60 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 102086984
• Molecular Formula: C20H37NO5Si
• Molecular Weight: 399.60 g/mol
• Exact Mass: 399.24
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@@]1(CC(C=O)[Si](C)(C)C(C)(C)C)CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H37NO5Si/c1-18(2,3)26-17(24)21-12-10-11-20(21,16(23)25-7)13-15(14-22)27(8,9)19(4,5)6/h14-15H,10-13H2,1-9H3/t15?,20-/m0/s1
• InChIKey: LQRAZEHHEXKYTR-MBABXSBOSA-N
• XLogP: 4.40
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate (CID 102086984) is 1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(CC(C=O)[Si](C)(C)C(C)(C)C)CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate?

The InChIKey is LQRAZEHHEXKYTR-MBABXSBOSA-N. The full InChI is InChI=1S/C20H37NO5Si/c1-18(2,3)26-17(24)21-12-10-11-20(21,16(23)25-7)13-15(14-22)27(8,9)19(4,5)6/h14-15H,10-13H2,1-9H3/t15?,20-/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 399.60 g/mol, XLogP of 4.40, 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)-2-[2-[tert-butyl(dimethyl)silyl]-3-oxopropyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 102086984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).