tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate

C31H42F2N2O4Si — CID 171523937

About tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 171523937) has the molecular formula C31H42F2N2O4Si and a molecular weight of 572.77 g/mol. Its IUPAC name is tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 171523937
• Molecular Formula: C31H42F2N2O4Si
• Molecular Weight: 572.77 g/mol
• Exact Mass: 572.29
• IUPAC Name: tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](N2CCC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2=O)CC(F)(F)C1
• InChI: InChI=1S/C31H42F2N2O4Si/c1-29(2,3)38-28(37)34-21-23(20-31(32,33)22-34)35-18-17-24(19-27(35)36)39-40(30(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,23-24H,17-22H2,1-6H3/t23-,24?/m1/s1
• InChIKey: ORDCAMQKCYQXMI-MIHMCVIASA-N
• XLogP: 5.20
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.77
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate (CID 171523937) is tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N2CCC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2=O)CC(F)(F)C1.

What is the InChIKey of tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is ORDCAMQKCYQXMI-MIHMCVIASA-N. The full InChI is InChI=1S/C31H42F2N2O4Si/c1-29(2,3)38-28(37)34-21-23(20-31(32,33)22-34)35-18-17-24(19-27(35)36)39-40(30(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,23-24H,17-22H2,1-6H3/t23-,24?/m1/s1.

What are the key properties of tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate?

tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 572.77 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-5-[4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 171523937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).