2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate

C19H33NO3Si — CID 10521900

IUPAC2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate
SMILESC=CCC[C@]12CCCC[C@@H]1C(=O)CCN2C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C19H33NO3Si/c1-5-6-11-19-12-8-7-9-16(19)17(21)10-13-20(19)18(22)23-14-15-24(2,3)4/h5,16H,1,6-15H2,2-4H3/t16-,19+/m1/s1
InChIKeyHEFZSJWRLPUYSO-APWZRJJASA-N
MW351.56 g/mol
LogP4.63
Rot. Bonds6

About 2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate

2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate (PubChem CID 10521900) has the molecular formula C19H33NO3Si and a molecular weight of 351.56 g/mol. Its IUPAC name is 2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate
PubChem CID10521900
Molecular FormulaC19H33NO3Si
Molecular Weight351.56 g/mol
Exact Mass351.22
IUPAC Name2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate
SMILESC=CCC[C@]12CCCC[C@@H]1C(=O)CCN2C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C19H33NO3Si/c1-5-6-11-19-12-8-7-9-16(19)17(21)10-13-20(19)18(22)23-14-15-24(2,3)4/h5,16H,1,6-15H2,2-4H3/t16-,19+/m1/s1
InChIKeyHEFZSJWRLPUYSO-APWZRJJASA-N
XLogP4.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate (CID 10521900) is 2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate is C=CCC[C@]12CCCC[C@@H]1C(=O)CCN2C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate?
The InChIKey is HEFZSJWRLPUYSO-APWZRJJASA-N. The full InChI is InChI=1S/C19H33NO3Si/c1-5-6-11-19-12-8-7-9-16(19)17(21)10-13-20(19)18(22)23-14-15-24(2,3)4/h5,16H,1,6-15H2,2-4H3/t16-,19+/m1/s1.
What are the key properties of 2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate?
2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate has a molecular weight of 351.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (4aS,8aR)-8a-but-3-enyl-4-oxo-3,4a,5,6,7,8-hexahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 10521900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).