1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate

C23H45NO7Si2 — CID 123283969

IUPAC1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1C(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H45NO7Si2/c1-21(2,3)29-20(28)24-15(18(26)30-32(10,11)22(4,5)6)14-16(25)17(24)19(27)31-33(12,13)23(7,8)9/h15-17,25H,14H2,1-13H3/t15-,16+,17+/m1/s1
InChIKeyXIGXWOZPUGTVRZ-IKGGRYGDSA-N
MW503.79 g/mol
LogP4.82
Rot. Bonds4

About 1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate

1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate (PubChem CID 123283969) has the molecular formula C23H45NO7Si2 and a molecular weight of 503.79 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate
PubChem CID123283969
Molecular FormulaC23H45NO7Si2
Molecular Weight503.79 g/mol
Exact Mass503.27
IUPAC Name1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1C(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H45NO7Si2/c1-21(2,3)29-20(28)24-15(18(26)30-32(10,11)22(4,5)6)14-16(25)17(24)19(27)31-33(12,13)23(7,8)9/h15-17,25H,14H2,1-13H3/t15-,16+,17+/m1/s1
InChIKeyXIGXWOZPUGTVRZ-IKGGRYGDSA-N
XLogP4.82
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.79
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(1,3-dioxolan-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate
CID 177365216
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
tert-butyl (1R,2R,4S,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
CID 12034959
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 86598902
bis[tert-butyl(dimethyl)silyl] pyrrolidine-1,2-dicarboxylate
CID 91742919
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylate
CID 67633255
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346
tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53306128
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate (CID 123283969) is 1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate is CC(C)(C)OC(=O)N1[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1C(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate?
The InChIKey is XIGXWOZPUGTVRZ-IKGGRYGDSA-N. The full InChI is InChI=1S/C23H45NO7Si2/c1-21(2,3)29-20(28)24-15(18(26)30-32(10,11)22(4,5)6)14-16(25)17(24)19(27)31-33(12,13)23(7,8)9/h15-17,25H,14H2,1-13H3/t15-,16+,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate?
1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate has a molecular weight of 503.79 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,5-O-bis[tert-butyl(dimethyl)silyl] (2S,3S,5R)-3-hydroxypyrrolidine-1,2,5-tricarboxylate is sourced from PubChem (CID 123283969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).