1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate

C25H47NO8Si — CID 177365308

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(O)(CCC2OCCO2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H47NO8Si/c1-16(2)35(17(3)4,18(5)6)34-20-15-19(22(27)30-10)26(23(28)33-24(7,8)9)25(20,29)12-11-21-31-13-14-32-21/h16-21,29H,11-15H2,1-10H3/t19-,20-,25?/m0/s1
InChIKeyWYSRQEBXTFWRID-QGGGIAGFSA-N
MW517.74 g/mol
LogP4.57
Rot. Bonds9

About 1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 177365308) has the molecular formula C25H47NO8Si and a molecular weight of 517.74 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate
PubChem CID177365308
Molecular FormulaC25H47NO8Si
Molecular Weight517.74 g/mol
Exact Mass517.31
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(O)(CCC2OCCO2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H47NO8Si/c1-16(2)35(17(3)4,18(5)6)34-20-15-19(22(27)30-10)26(23(28)33-24(7,8)9)25(20,29)12-11-21-31-13-14-32-21/h16-21,29H,11-15H2,1-10H3/t19-,20-,25?/m0/s1
InChIKeyWYSRQEBXTFWRID-QGGGIAGFSA-N
XLogP4.57
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.74
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (2S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 57773793
1-O-tert-butyl 2-O-methyl 4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 76601816
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 140733581
1-O-tert-butyl 2-O-methyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 172520587
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-[3-[(2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropyl]-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 173807974
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-methyl (2S,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate
CID 177365258
ditert-butyl (2S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1,2-dicarboxylate
CID 72736990

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate (CID 177365308) is 1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(O)(CCC2OCCO2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is WYSRQEBXTFWRID-QGGGIAGFSA-N. The full InChI is InChI=1S/C25H47NO8Si/c1-16(2)35(17(3)4,18(5)6)34-20-15-19(22(27)30-10)26(23(28)33-24(7,8)9)25(20,29)12-11-21-31-13-14-32-21/h16-21,29H,11-15H2,1-10H3/t19-,20-,25?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 517.74 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-5-hydroxy-4-tri(propan-2-yl)silyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 177365308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).