(2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

C28H36FNO3Si — CID 176790512

IUPAC(2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESC=CCOC[C@@H]1C[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](F)CN2C1=O
InChIInChI=1S/C28H36FNO3Si/c1-5-16-32-20-22-17-28(18-23(29)19-30(28)26(22)31)21-33-34(27(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h5-15,22-23H,1,16-21H2,2-4H3/t22-,23+,28-/m0/s1
InChIKeySIBGZCRIOOZHQC-JWZKTCGFSA-N
MW481.68 g/mol
LogP4.09
Rot. Bonds9

About (2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

(2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 176790512) has the molecular formula C28H36FNO3Si and a molecular weight of 481.68 g/mol. Its IUPAC name is (2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
PubChem CID176790512
Molecular FormulaC28H36FNO3Si
Molecular Weight481.68 g/mol
Exact Mass481.24
IUPAC Name(2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESC=CCOC[C@@H]1C[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](F)CN2C1=O
InChIInChI=1S/C28H36FNO3Si/c1-5-16-32-20-22-17-28(18-23(29)19-30(28)26(22)31)21-33-34(27(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h5-15,22-23H,1,16-21H2,2-4H3/t22-,23+,28-/m0/s1
InChIKeySIBGZCRIOOZHQC-JWZKTCGFSA-N
XLogP4.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.68
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 175570904
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
1-bicyclo[1.1.1]pentanylmethoxy-tert-butyl-diphenylsilane
CID 142733105
prop-2-enyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxocyclohexane-1-carboxylate
CID 24827824
tert-butyl-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane
CID 170897953
tert-butyl-[(4-ethenylcyclohexyl)methoxy]-diphenylsilane
CID 156858499
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-1,3-dioxolan-2-one
CID 134880347
1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexane-1-carbaldehyde
CID 58018780
tert-butyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylidene-2-oxopyrrolidine-1-carboxylate
CID 164561704
1-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 68699521
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohexan-1-one
CID 11014406
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 101384187

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (CID 176790512) is (2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is C=CCOC[C@@H]1C[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](F)CN2C1=O.
What is the InChIKey of (2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is SIBGZCRIOOZHQC-JWZKTCGFSA-N. The full InChI is InChI=1S/C28H36FNO3Si/c1-5-16-32-20-22-17-28(18-23(29)19-30(28)26(22)31)21-33-34(27(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h5-15,22-23H,1,16-21H2,2-4H3/t22-,23+,28-/m0/s1.
What are the key properties of (2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
(2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 481.68 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2-(prop-2-enoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 176790512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).