(5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C16H31NO3Si — CID 11023420

IUPAC(5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCCO[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2CCC(=O)N12
InChIInChI=1S/C16H31NO3Si/c1-7-19-15-10-12(13-8-9-14(18)17(13)15)11-20-21(5,6)16(2,3)4/h12-13,15H,7-11H2,1-6H3/t12-,13-,15-/m0/s1
InChIKeyKRFLXVCTYMXZOC-YDHLFZDLSA-N
MW313.51 g/mol
LogP3.38
Rot. Bonds5

About (5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 11023420) has the molecular formula C16H31NO3Si and a molecular weight of 313.51 g/mol. Its IUPAC name is (5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID11023420
Molecular FormulaC16H31NO3Si
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name(5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCCO[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2CCC(=O)N12
InChIInChI=1S/C16H31NO3Si/c1-7-19-15-10-12(13-8-9-14(18)17(13)15)11-20-21(5,6)16(2,3)4/h12-13,15H,7-11H2,1-6H3/t12-,13-,15-/m0/s1
InChIKeyKRFLXVCTYMXZOC-YDHLFZDLSA-N
XLogP3.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 73098779
(3-Ethoxy-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)methyl acetate
CID 85682760
5-Ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 85682767
5-Ethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 135070687
(5S,7S,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10946939
(5R,7S,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11056102
(5R,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11781973
(5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 130831173
(7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 131041800

Frequently Asked Questions

What is the IUPAC name of (5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 11023420) is (5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CCO[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]2CCC(=O)N12.
What is the InChIKey of (5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is KRFLXVCTYMXZOC-YDHLFZDLSA-N. The full InChI is InChI=1S/C16H31NO3Si/c1-7-19-15-10-12(13-8-9-14(18)17(13)15)11-20-21(5,6)16(2,3)4/h12-13,15H,7-11H2,1-6H3/t12-,13-,15-/m0/s1.
What are the key properties of (5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 313.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 11023420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).