Methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate

C₂₅H₃₅NO₃Si — CID 135027270

About Methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate

Methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate (PubChem CID 135027270) has the molecular formula C₂₅H₃₅NO₃Si and a molecular weight of 425.65 g/mol. Its IUPAC name is methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: Methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate
• PubChem CID: 135027270
• Molecular Formula: C₂₅H₃₅NO₃Si
• Molecular Weight: 425.65 g/mol
• Exact Mass: 425.24
• IUPAC Name: methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)[C@H]1CCN[C@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C25H35NO3Si/c1-25(2,3)30(20-12-7-5-8-13-20,21-14-9-6-10-15-21)29-19-11-16-23-22(17-18-26-23)24(27)28-4/h5-10,12-15,22-23,26H,11,16-19H2,1-4H3/t22-,23-/m0/s1
• InChIKey: RPNNAGUPLGOYNR-GOTSBHOMSA-N
• XLogP: 3.49
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.65
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate?

The IUPAC name of Methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate (CID 135027270) is methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for Methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate?

The canonical SMILES for Methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN[C@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of Methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate?

The InChIKey is RPNNAGUPLGOYNR-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H35NO3Si/c1-25(2,3)30(20-12-7-5-8-13-20,21-14-9-6-10-15-21)29-19-11-16-23-22(17-18-26-23)24(27)28-4/h5-10,12-15,22-23,26H,11,16-19H2,1-4H3/t22-,23-/m0/s1.

What are the key properties of Methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate?

Methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate has a molecular weight of 425.65 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S,3S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 135027270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135027270 — identifiers, structure, computed properties (public domain)

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