3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione

C30H41NO3Si — CID 11179373

About 3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione

3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione (PubChem CID 11179373) has the molecular formula C30H41NO3Si and a molecular weight of 491.75 g/mol. Its IUPAC name is 3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione
• PubChem CID: 11179373
• Molecular Formula: C30H41NO3Si
• Molecular Weight: 491.75 g/mol
• Exact Mass: 491.29
• IUPAC Name: 3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione
• SMILES: CC(=O)C(CCCCC1=N[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1)C(C)=O
• InChI: InChI=1S/C30H41NO3Si/c1-23(32)29(24(2)33)19-13-12-14-25-20-21-26(31-25)22-34-35(30(3,4)5,27-15-8-6-9-16-27)28-17-10-7-11-18-28/h6-11,15-18,26,29H,12-14,19-22H2,1-5H3/t26-/m0/s1
• InChIKey: ULUGRYODPFSQEY-SANMLTNESA-N
• XLogP: 5.52
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.75
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione?

The IUPAC name of 3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione (CID 11179373) is 3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione.

What is the SMILES notation for 3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione?

The canonical SMILES for 3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione is CC(=O)C(CCCCC1=N[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1)C(C)=O.

What is the InChIKey of 3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione?

The InChIKey is ULUGRYODPFSQEY-SANMLTNESA-N. The full InChI is InChI=1S/C30H41NO3Si/c1-23(32)29(24(2)33)19-13-12-14-25-20-21-26(31-25)22-34-35(30(3,4)5,27-15-8-6-9-16-27)28-17-10-7-11-18-28/h6-11,15-18,26,29H,12-14,19-22H2,1-5H3/t26-/m0/s1.

What are the key properties of 3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione?

3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione has a molecular weight of 491.75 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-5-yl]butyl]pentane-2,4-dione is sourced from PubChem (CID 11179373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).