6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one

C21H32NO3Si+ — CID 143434023

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one
SMILESCC[N+]12CC(O[Si](C)(C)C(C)(C)C)CC1C(O)=C(c1ccccc1)C2=O
InChIInChI=1S/C21H31NO3Si/c1-7-22-14-16(25-26(5,6)21(2,3)4)13-17(22)19(23)18(20(22)24)15-11-9-8-10-12-15/h8-12,16-17H,7,13-14H2,1-6H3/p+1
InChIKeyPNNHZKJPGMLHML-UHFFFAOYSA-O
MW374.58 g/mol
LogP4.50
Rot. Bonds4

About 6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one

6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one (PubChem CID 143434023) has the molecular formula C21H32NO3Si+ and a molecular weight of 374.58 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one
PubChem CID143434023
Molecular FormulaC21H32NO3Si+
Molecular Weight374.58 g/mol
Exact Mass374.21
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one
SMILESCC[N+]12CC(O[Si](C)(C)C(C)(C)C)CC1C(O)=C(c1ccccc1)C2=O
InChIInChI=1S/C21H31NO3Si/c1-7-22-14-16(25-26(5,6)21(2,3)4)13-17(22)19(23)18(20(22)24)15-11-9-8-10-12-15/h8-12,16-17H,7,13-14H2,1-6H3/p+1
InChIKeyPNNHZKJPGMLHML-UHFFFAOYSA-O
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one (CID 143434023) is 6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one is CC[N+]12CC(O[Si](C)(C)C(C)(C)C)CC1C(O)=C(c1ccccc1)C2=O.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one?
The InChIKey is PNNHZKJPGMLHML-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H31NO3Si/c1-7-22-14-16(25-26(5,6)21(2,3)4)13-17(22)19(23)18(20(22)24)15-11-9-8-10-12-15/h8-12,16-17H,7,13-14H2,1-6H3/p+1.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one?
6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one has a molecular weight of 374.58 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one is sourced from PubChem (CID 143434023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).