(7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid

C17H27NO5Si — CID 67755645

IUPAC(7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=CCC(=O)C[C@H]12
InChIInChI=1S/C17H27NO5Si/c1-10(23-24(5,6)17(2,3)4)14-13-9-11(19)7-8-12(16(21)22)18(13)15(14)20/h8,10,13-14H,7,9H2,1-6H3,(H,21,22)/t10-,13-,14-/m1/s1
InChIKeyFZYQIBOEDSJLIW-LERXQTSPSA-N
MW353.49 g/mol
LogP2.56
Rot. Bonds4

About (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid

(7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid (PubChem CID 67755645) has the molecular formula C17H27NO5Si and a molecular weight of 353.49 g/mol. Its IUPAC name is (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid
PubChem CID67755645
Molecular FormulaC17H27NO5Si
Molecular Weight353.49 g/mol
Exact Mass353.17
IUPAC Name(7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=CCC(=O)C[C@H]12
InChIInChI=1S/C17H27NO5Si/c1-10(23-24(5,6)17(2,3)4)14-13-9-11(19)7-8-12(16(21)22)18(13)15(14)20/h8,10,13-14H,7,9H2,1-6H3,(H,21,22)/t10-,13-,14-/m1/s1
InChIKeyFZYQIBOEDSJLIW-LERXQTSPSA-N
XLogP2.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 22901354
(1S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 22901362
6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67791620
(1S,8aR,8bR)-2-oxo-1-[(1R)-1-trimethylsilyloxyethyl]-7,8,8a,8b-tetrahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 67795471
(1S,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid
CID 67795551
(1S,8aS,8bR)-2-oxo-1-[(1R)-1-trimethylsilyloxyethyl]-7,8,8a,8b-tetrahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 67797363
(1R,2R,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5-azatricyclo[5.5.0.02,5]dodec-6-ene-6-carboxylic acid
CID 67797404
(1S,8aR,8bR)-2-oxo-1-[(1R)-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 67798326
(1S,8aS,8bR)-2-oxo-1-[(1R)-1-trimethylsilyloxyethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 67798330
6-[1-[Tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 77356164
(9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid
CID 173368329
7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 176080807

Frequently Asked Questions

What is the IUPAC name of (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid?
The IUPAC name of (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid (CID 67755645) is (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid.
What is the SMILES notation for (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid?
The canonical SMILES for (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=CCC(=O)C[C@H]12.
What is the InChIKey of (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid?
The InChIKey is FZYQIBOEDSJLIW-LERXQTSPSA-N. The full InChI is InChI=1S/C17H27NO5Si/c1-10(23-24(5,6)17(2,3)4)14-13-9-11(19)7-8-12(16(21)22)18(13)15(14)20/h8,10,13-14H,7,9H2,1-6H3,(H,21,22)/t10-,13-,14-/m1/s1.
What are the key properties of (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid?
(7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid has a molecular weight of 353.49 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid is sourced from PubChem (CID 67755645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).