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

C16H27NO4Si — CID 71518134

IUPACmethyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1CC2=COC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1
InChIInChI=1S/C16H27NO4Si/c1-16(2,3)22(5,6)21-13-7-8-20-10-11-9-12(15(18)19-4)17-14(11)13/h7-8,10,12-14,17H,9H2,1-6H3/t12-,13+,14-/m0/s1
InChIKeyPWYIHEBWPIODRH-MJBXVCDLSA-N
MW325.48 g/mol
LogP2.71
Rot. Bonds3

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

methyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate (PubChem CID 71518134) has the molecular formula C16H27NO4Si and a molecular weight of 325.48 g/mol. Its IUPAC name is methyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate
PubChem CID71518134
Molecular FormulaC16H27NO4Si
Molecular Weight325.48 g/mol
Exact Mass325.17
IUPAC Namemethyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1CC2=COC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1
InChIInChI=1S/C16H27NO4Si/c1-16(2,3)22(5,6)21-13-7-8-20-10-11-9-12(15(18)19-4)17-14(11)13/h7-8,10,12-14,17H,9H2,1-6H3/t12-,13+,14-/m0/s1
InChIKeyPWYIHEBWPIODRH-MJBXVCDLSA-N
XLogP2.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyazetidine-2-carboxylate
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ethyl (2R,3aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3a-chloro-1,2,3,4,8,8a-hexahydrooxepino[4,3-b]pyrrole-2-carboxylate
CID 57325559
benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate
CID 11049084
methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidine-2-carboxylate
CID 138966247
methyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-2-carboxylate
CID 68931973
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
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methyl (5S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-diene-1-carboxylate
CID 11108372
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate?
The IUPAC name of methyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate (CID 71518134) is methyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate?
The canonical SMILES for methyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate is COC(=O)[C@@H]1CC2=COC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1.
What is the InChIKey of methyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate?
The InChIKey is PWYIHEBWPIODRH-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H27NO4Si/c1-16(2,3)22(5,6)21-13-7-8-20-10-11-9-12(15(18)19-4)17-14(11)13/h7-8,10,12-14,17H,9H2,1-6H3/t12-,13+,14-/m0/s1.
What are the key properties of methyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate?
methyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate has a molecular weight of 325.48 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydro-1H-oxepino[4,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 71518134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).