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

C24H33NO6Si — CID 71518133

IUPAC1-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
SMILESCOC(=O)[C@@H]1CC2=COC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H33NO6Si/c1-24(2,3)32(5,6)31-20-12-13-29-16-18-14-19(22(26)28-4)25(21(18)20)23(27)30-15-17-10-8-7-9-11-17/h7-13,16,19-21H,14-15H2,1-6H3/t19-,20+,21-/m0/s1
InChIKeyFTOYNSXRWNODMK-HBMCJLEFSA-N
MW459.62 g/mol
LogP4.76
Rot. Bonds5

About 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

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 (PubChem CID 71518133) has the molecular formula C24H33NO6Si and a molecular weight of 459.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID71518133
Molecular FormulaC24H33NO6Si
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name1-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
SMILESCOC(=O)[C@@H]1CC2=COC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H33NO6Si/c1-24(2,3)32(5,6)31-20-12-13-29-16-18-14-19(22(26)28-4)25(21(18)20)23(27)30-15-17-10-8-7-9-11-17/h7-13,16,19-21H,14-15H2,1-6H3/t19-,20+,21-/m0/s1
InChIKeyFTOYNSXRWNODMK-HBMCJLEFSA-N
XLogP4.76
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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(2S,5S)-1-Benzyloxycarbonyl-5-methyl-pyrrolidine-2-carboxylic acid
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2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
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1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
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1-Benzyl 2-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 86085
(S)-2-benzyl 1-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 11472242
2-Benzyl 1-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 13822745
(S)-1-Benzyl 2-methyl 4-methylenepyrrolidine-1,2-dicarboxylate
CID 54190049
3-O-benzyl 10-O-tert-butyl (5Z,7aS,10S)-1-oxo-4,7,7a,8,9,10-hexahydro-2H-pyrrolo[1,2-d][1,4]diazonine-3,10-dicarboxylate
CID 57558945
tert-butyl (2S,5R)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 57558952
3-O-benzyl 10-O-tert-butyl (5Z,7aR,10S)-1-oxo-4,7,7a,8,9,10-hexahydro-2H-pyrrolo[1,2-d][1,4]diazonine-3,10-dicarboxylate
CID 57558963

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CC2=COC=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,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-1,2-dicarboxylate?
The InChIKey is FTOYNSXRWNODMK-HBMCJLEFSA-N. The full InChI is InChI=1S/C24H33NO6Si/c1-24(2,3)32(5,6)31-20-12-13-29-16-18-14-19(22(26)28-4)25(21(18)20)23(27)30-15-17-10-8-7-9-11-17/h7-13,16,19-21H,14-15H2,1-6H3/t19-,20+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.62 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71518133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).