2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid

C28H37F2NO6Si — CID 154240472

About 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid

2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 154240472) has the molecular formula C28H37F2NO6Si and a molecular weight of 549.69 g/mol. Its IUPAC name is 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid
• PubChem CID: 154240472
• Molecular Formula: C28H37F2NO6Si
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.24
• IUPAC Name: 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@H](C1CC(O)CN1C(=O)O)[C@H](Cc1cc(F)cc(F)c1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H37F2NO6Si/c1-28(2,3)38(4,5)37-25(24-15-22(32)16-31(24)27(34)35)23(13-19-11-20(29)14-21(30)12-19)26(33)36-17-18-9-7-6-8-10-18/h6-12,14,22-25,32H,13,15-17H2,1-5H3,(H,34,35)/t22?,23-,24?,25-/m0/s1
• InChIKey: IFZLLZHPUKXHPJ-CZKABKHRSA-N
• XLogP: 5.37
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
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 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid (CID 154240472) is 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@H](C1CC(O)CN1C(=O)O)[C@H](Cc1cc(F)cc(F)c1)C(=O)OCc1ccccc1.

What is the InChIKey of 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid?

The InChIKey is IFZLLZHPUKXHPJ-CZKABKHRSA-N. The full InChI is InChI=1S/C28H37F2NO6Si/c1-28(2,3)38(4,5)37-25(24-15-22(32)16-31(24)27(34)35)23(13-19-11-20(29)14-21(30)12-19)26(33)36-17-18-9-7-6-8-10-18/h6-12,14,22-25,32H,13,15-17H2,1-5H3,(H,34,35)/t22?,23-,24?,25-/m0/s1.

What are the key properties of 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid?

2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 549.69 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-oxo-3-phenylmethoxypropyl]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154240472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).