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

C14H25F2NO3Si — CID 71505446

IUPAC(1S,2R,6R,8R)-1-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one
SMILESC[C@@H]1CN2C(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1(F)F
InChIInChI=1S/C14H25F2NO3Si/c1-8-7-17-11(14(8,15)16)10(9(18)12(17)19)20-21(5,6)13(2,3)4/h8-11,18H,7H2,1-6H3/t8-,9-,10-,11-/m1/s1
InChIKeyJXOHSRVZQFQFDO-GWOFURMSSA-N
MW321.44 g/mol
LogP2.23
Rot. Bonds2

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

(1S,2R,6R,8R)-1-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 71505446) has the molecular formula C14H25F2NO3Si and a molecular weight of 321.44 g/mol. Its IUPAC name is (1S,2R,6R,8R)-1-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(1S,2R,6R,8R)-1-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one
PubChem CID71505446
Molecular FormulaC14H25F2NO3Si
Molecular Weight321.44 g/mol
Exact Mass321.16
IUPAC Name(1S,2R,6R,8R)-1-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one
SMILESC[C@@H]1CN2C(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1(F)F
InChIInChI=1S/C14H25F2NO3Si/c1-8-7-17-11(14(8,15)16)10(9(18)12(17)19)20-21(5,6)13(2,3)4/h8-11,18H,7H2,1-6H3/t8-,9-,10-,11-/m1/s1
InChIKeyJXOHSRVZQFQFDO-GWOFURMSSA-N
XLogP2.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,2R,6R,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-8-hydroxy-6-methyl-1,2,5,6-tetrahydropyrrolizin-3-one
CID 71505794
(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
(1S,2R,6R,8R)-7,7-difluoro-1,2-dihydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one
CID 71505447
(1R,2R,6R,8S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-8-hydroxy-6-methyl-1,2,5,6-tetrahydropyrrolizin-3-one
CID 71505628
(1R,2R,6S,8R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-8-hydroxy-6-methyl-1,2,5,6-tetrahydropyrrolizin-3-one
CID 71505795
(1R,2R,6S,8S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-difluoro-8-hydroxy-6-methyl-1,2,5,6-tetrahydropyrrolizin-3-one
CID 102344345

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R)-1-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (1S,2R,6R,8R)-1-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one (CID 71505446) is (1S,2R,6R,8R)-1-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (1S,2R,6R,8R)-1-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (1S,2R,6R,8R)-1-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one is C[C@@H]1CN2C(=O)[C@H](O)[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-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is JXOHSRVZQFQFDO-GWOFURMSSA-N. The full InChI is InChI=1S/C14H25F2NO3Si/c1-8-7-17-11(14(8,15)16)10(9(18)12(17)19)20-21(5,6)13(2,3)4/h8-11,18H,7H2,1-6H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of (1S,2R,6R,8R)-1-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one?
(1S,2R,6R,8R)-1-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 321.44 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R)-1-[tert-butyl(dimethyl)silyl]oxy-7,7-difluoro-2-hydroxy-6-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 71505446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).