(1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one

C20H39F2NO3Si2 — CID 71505256

About (1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one

(1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 71505256) has the molecular formula C20H39F2NO3Si2 and a molecular weight of 435.70 g/mol. Its IUPAC name is (1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

• Compound Name: (1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one
• PubChem CID: 71505256
• Molecular Formula: C20H39F2NO3Si2
• Molecular Weight: 435.70 g/mol
• Exact Mass: 435.24
• IUPAC Name: (1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one
• SMILES: C[C@@H]1CN2C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1(F)F
• InChI: InChI=1S/C20H39F2NO3Si2/c1-13-12-23-16(20(13,21)22)14(25-27(8,9)18(2,3)4)15(17(23)24)26-28(10,11)19(5,6)7/h13-16H,12H2,1-11H3/t13-,14-,15-,16-/m1/s1
• InChIKey: PPGFWLQZNVUCJC-KLHDSHLOSA-N
• XLogP: 5.26
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one?

The IUPAC name of (1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one (CID 71505256) is (1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one.

What is the SMILES notation for (1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one?

The canonical SMILES for (1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one is C[C@@H]1CN2C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1(F)F.

What is the InChIKey of (1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one?

The InChIKey is PPGFWLQZNVUCJC-KLHDSHLOSA-N. The full InChI is InChI=1S/C20H39F2NO3Si2/c1-13-12-23-16(20(13,21)22)14(25-27(8,9)18(2,3)4)15(17(23)24)26-28(10,11)19(5,6)7/h13-16H,12H2,1-11H3/t13-,14-,15-,16-/m1/s1.

What are the key properties of (1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one?

(1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 435.70 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 71505256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).