methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate

C19H27NO4Si — CID 11175877

IUPACmethyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(CCC#C[Si](C)(C)C)CCC3=C(C)OC(=O)N1[C@@H]32
InChIInChI=1S/C19H27NO4Si/c1-13-14-8-10-19(9-6-7-11-25(3,4)5)12-15(17(21)23-2)20(16(14)19)18(22)24-13/h15-16H,6,8-10,12H2,1-5H3/t15-,16-,19-/m0/s1
InChIKeyOLGMCOHTFTXYFD-BXWFABGCSA-N
MW361.51 g/mol
LogP3.47
Rot. Bonds3

About methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate

methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate (PubChem CID 11175877) has the molecular formula C19H27NO4Si and a molecular weight of 361.51 g/mol. Its IUPAC name is methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate
PubChem CID11175877
Molecular FormulaC19H27NO4Si
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Namemethyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(CCC#C[Si](C)(C)C)CCC3=C(C)OC(=O)N1[C@@H]32
InChIInChI=1S/C19H27NO4Si/c1-13-14-8-10-19(9-6-7-11-25(3,4)5)12-15(17(21)23-2)20(16(14)19)18(22)24-13/h15-16H,6,8-10,12H2,1-5H3/t15-,16-,19-/m0/s1
InChIKeyOLGMCOHTFTXYFD-BXWFABGCSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate
CID 11154349
methyl (2S,4S,11R)-4-but-3-enyl-8-methyl-10-oxo-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate
CID 11460512
methyl 2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
CID 15371731
methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 11821713
cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
CID 90243908
methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 162684423
1-(4-trimethylsilylbut-3-ynyl)pyrrolidine-2,5-dione
CID 134872238
methyl (1R,4R,6S)-2-(4-trimethylsilylbut-3-ynyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 45258748
methyl (2S)-5-oxo-1-(trimethylsilyloxymethyl)pyrrolidine-2-carboxylate
CID 10944700
methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162681171
methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11240720
methyl 1-(2-hydroxypropanoyl)-5-oxopyrrolidine-2-carboxylate
CID 91397358

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate?
The IUPAC name of methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate (CID 11175877) is methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate?
The canonical SMILES for methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate is COC(=O)[C@@H]1C[C@]2(CCC#C[Si](C)(C)C)CCC3=C(C)OC(=O)N1[C@@H]32.
What is the InChIKey of methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate?
The InChIKey is OLGMCOHTFTXYFD-BXWFABGCSA-N. The full InChI is InChI=1S/C19H27NO4Si/c1-13-14-8-10-19(9-6-7-11-25(3,4)5)12-15(17(21)23-2)20(16(14)19)18(22)24-13/h15-16H,6,8-10,12H2,1-5H3/t15-,16-,19-/m0/s1.
What are the key properties of methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate?
methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate has a molecular weight of 361.51 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate is sourced from PubChem (CID 11175877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).