(1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid

C17H27NO4Si — CID 67795551

IUPAC(1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C3CCCCC[C@@H]3[C@H]12
InChIInChI=1S/C17H27NO4Si/c1-10(22-23(2,3)4)13-14-11-8-6-5-7-9-12(11)15(17(20)21)18(14)16(13)19/h10-11,13-14H,5-9H2,1-4H3,(H,20,21)/t10-,11+,13-,14-/m1/s1
InChIKeyBZWJWWBHDCBJLA-ZMJPVWNMSA-N
MW337.49 g/mol
LogP2.99
Rot. Bonds4

About (1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid

(1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid (PubChem CID 67795551) has the molecular formula C17H27NO4Si and a molecular weight of 337.49 g/mol. Its IUPAC name is (1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid
PubChem CID67795551
Molecular FormulaC17H27NO4Si
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C3CCCCC[C@@H]3[C@H]12
InChIInChI=1S/C17H27NO4Si/c1-10(22-23(2,3)4)13-14-11-8-6-5-7-9-12(11)15(17(20)21)18(14)16(13)19/h10-11,13-14H,5-9H2,1-4H3,(H,20,21)/t10-,11+,13-,14-/m1/s1
InChIKeyBZWJWWBHDCBJLA-ZMJPVWNMSA-N
XLogP2.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid?
The IUPAC name of (1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid (CID 67795551) is (1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid?
The canonical SMILES for (1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid is C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C3CCCCC[C@@H]3[C@H]12.
What is the InChIKey of (1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid?
The InChIKey is BZWJWWBHDCBJLA-ZMJPVWNMSA-N. The full InChI is InChI=1S/C17H27NO4Si/c1-10(22-23(2,3)4)13-14-11-8-6-5-7-9-12(11)15(17(20)21)18(14)16(13)19/h10-11,13-14H,5-9H2,1-4H3,(H,20,21)/t10-,11+,13-,14-/m1/s1.
What are the key properties of (1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid?
(1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid has a molecular weight of 337.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid is sourced from PubChem (CID 67795551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).