ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate

C22H33Cl2NO4Si — CID 134847689

About ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate

ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate (PubChem CID 134847689) has the molecular formula C22H33Cl2NO4Si and a molecular weight of 474.50 g/mol. Its IUPAC name is ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate
• PubChem CID: 134847689
• Molecular Formula: C22H33Cl2NO4Si
• Molecular Weight: 474.50 g/mol
• Exact Mass: 473.16
• IUPAC Name: ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate
• SMILES: CCOC(=O)C[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C(=O)C1(Cl)Cl
• InChI: InChI=1S/C22H33Cl2NO4Si/c1-7-28-19(26)13-17-18(15-29-30(5,6)21(2,3)4)25(20(27)22(17,23)24)14-16-11-9-8-10-12-16/h8-12,17-18H,7,13-15H2,1-6H3/t17-,18-/m0/s1
• InChIKey: CFUNYQNGXXHCEF-ROUUACIJSA-N
• XLogP: 5.16
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate?

The IUPAC name of ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate (CID 134847689) is ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate is CCOC(=O)C[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C(=O)C1(Cl)Cl.

What is the InChIKey of ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate?

The InChIKey is CFUNYQNGXXHCEF-ROUUACIJSA-N. The full InChI is InChI=1S/C22H33Cl2NO4Si/c1-7-28-19(26)13-17-18(15-29-30(5,6)21(2,3)4)25(20(27)22(17,23)24)14-16-11-9-8-10-12-16/h8-12,17-18H,7,13-15H2,1-6H3/t17-,18-/m0/s1.

What are the key properties of ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate?

ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate has a molecular weight of 474.50 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R,3S)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dichloro-5-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 134847689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).