tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

C21H35NO4Si — CID 71122367

IUPACtert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2C(C1CO[Si](C)(C)C(C)(C)C)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H35NO4Si/c1-20(2,3)26-19(24)22-15(12-25-27(7,8)21(4,5)6)16-13-9-10-14(11-13)17(16)18(22)23/h9-10,13-17H,11-12H2,1-8H3/t13-,14+,15?,16?,17?/m0/s1
InChIKeyMOKQTIZIYNBWTA-KPLZDEIPSA-N
MW393.60 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (PubChem CID 71122367) has the molecular formula C21H35NO4Si and a molecular weight of 393.60 g/mol. Its IUPAC name is tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
PubChem CID71122367
Molecular FormulaC21H35NO4Si
Molecular Weight393.60 g/mol
Exact Mass393.23
IUPAC Nametert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2C(C1CO[Si](C)(C)C(C)(C)C)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H35NO4Si/c1-20(2,3)26-19(24)22-15(12-25-27(7,8)21(4,5)6)16-13-9-10-14(11-13)17(16)18(22)23/h9-10,13-17H,11-12H2,1-8H3/t13-,14+,15?,16?,17?/m0/s1
InChIKeyMOKQTIZIYNBWTA-KPLZDEIPSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 101491824
tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
CID 59850891
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 10947872
tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-4-oxoazetidine-1-carboxylate
CID 11421732
tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidine-1-carboxylate
CID 66622874
tert-butyl (2R,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 53253789
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate
CID 58488231
tert-butyl (3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidine-1-carboxylate
CID 10839455
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-oxopyrrolidine-1-carboxylate
CID 90345080
tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]-5-oxopyrrolidine-1-carboxylate
CID 78320940
tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 56595124
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate
CID 10852705

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The IUPAC name of tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (CID 71122367) is tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is CC(C)(C)OC(=O)N1C(=O)C2C(C1CO[Si](C)(C)C(C)(C)C)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The InChIKey is MOKQTIZIYNBWTA-KPLZDEIPSA-N. The full InChI is InChI=1S/C21H35NO4Si/c1-20(2,3)26-19(24)22-15(12-25-27(7,8)21(4,5)6)16-13-9-10-14(11-13)17(16)18(22)23/h9-10,13-17H,11-12H2,1-8H3/t13-,14+,15?,16?,17?/m0/s1.
What are the key properties of tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate has a molecular weight of 393.60 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is sourced from PubChem (CID 71122367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).