1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate

C24H33NO7Si — CID 71518132

IUPAC1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)OC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H33NO7Si/c1-24(2,3)33(5,6)32-19-12-13-30-21(26)17-14-18(22(27)29-4)25(20(17)19)23(28)31-15-16-10-8-7-9-11-16/h7-13,17-20H,14-15H2,1-6H3/t17-,18+,19-,20+/m1/s1
InChIKeyXXPKSEUWTJIXCL-WCIQWLHISA-N
MW475.61 g/mol
LogP4.02
Rot. Bonds5

About 1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate (PubChem CID 71518132) has the molecular formula C24H33NO7Si and a molecular weight of 475.61 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate
PubChem CID71518132
Molecular FormulaC24H33NO7Si
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Name1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)OC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H33NO7Si/c1-24(2,3)33(5,6)32-19-12-13-30-21(26)17-14-18(22(27)29-4)25(20(17)19)23(28)31-15-16-10-8-7-9-11-16/h7-13,17-20H,14-15H2,1-6H3/t17-,18+,19-,20+/m1/s1
InChIKeyXXPKSEUWTJIXCL-WCIQWLHISA-N
XLogP4.02
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate with MolForge

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Related Compounds

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2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 142420440
2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate
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(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
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1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
CID 71518131
1-O-benzyl 2-O-methyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-1,2-dicarboxylate
CID 71518133
(2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-2-carboxylic acid
CID 71518135
1-O-tert-butyl 2-O-ethyl (2S,4S,5R)-5-methyl-4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 135023763
1-O-benzyl 2-O-methyl (2S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-1,2-dicarboxylate
CID 162397226
trans-1-benzyloxycarbonyl-4-t-butyldimethylsilyloxy-L-proline methyl ester
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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate (CID 71518132) is 1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H]2C(=O)OC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate?
The InChIKey is XXPKSEUWTJIXCL-WCIQWLHISA-N. The full InChI is InChI=1S/C24H33NO7Si/c1-24(2,3)33(5,6)32-19-12-13-30-21(26)17-14-18(22(27)29-4)25(20(17)19)23(28)31-15-16-10-8-7-9-11-16/h7-13,17-20H,14-15H2,1-6H3/t17-,18+,19-,20+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate has a molecular weight of 475.61 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 71518132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).