2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate

C17H31NO2Si — CID 174148739

IUPAC2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESC=CCC[C@@H]1[C@@H]2CC[C@@H](C2)CN1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C17H31NO2Si/c1-5-6-7-16-15-9-8-14(12-15)13-18(16)17(19)20-10-11-21(2,3)4/h5,14-16H,1,6-13H2,2-4H3/t14-,15+,16+/m0/s1
InChIKeyDEWCWWKJZCQJTK-ARFHVFGLSA-N
MW309.53 g/mol
LogP4.53
Rot. Bonds6

About 2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate

2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 174148739) has the molecular formula C17H31NO2Si and a molecular weight of 309.53 g/mol. Its IUPAC name is 2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID174148739
Molecular FormulaC17H31NO2Si
Molecular Weight309.53 g/mol
Exact Mass309.21
IUPAC Name2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESC=CCC[C@@H]1[C@@H]2CC[C@@H](C2)CN1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C17H31NO2Si/c1-5-6-7-16-15-9-8-14(12-15)13-18(16)17(19)20-10-11-21(2,3)4/h5,14-16H,1,6-13H2,2-4H3/t14-,15+,16+/m0/s1
InChIKeyDEWCWWKJZCQJTK-ARFHVFGLSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 174148739) is 2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate is C=CCC[C@@H]1[C@@H]2CC[C@@H](C2)CN1C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is DEWCWWKJZCQJTK-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H31NO2Si/c1-5-6-7-16-15-9-8-14(12-15)13-18(16)17(19)20-10-11-21(2,3)4/h5,14-16H,1,6-13H2,2-4H3/t14-,15+,16+/m0/s1.
What are the key properties of 2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate?
2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 309.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (1R,2R,5S)-2-but-3-enyl-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 174148739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).