(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H29F2NO6SSi — CID 54028588

IUPAC(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N2C(C(=O)O)=C(CS(=O)(=O)c3ccc(F)cc3F)C[C@H]12
InChIInChI=1S/C22H29F2NO6SSi/c1-12(31-33(5,6)22(2,3)4)18-16-9-13(19(21(27)28)25(16)20(18)26)11-32(29,30)17-8-7-14(23)10-15(17)24/h7-8,10,12,16,18H,9,11H2,1-6H3,(H,27,28)/t12-,16-,18+/m1/s1
InChIKeyLDYQNJRQAGOTHM-NJAPINKUSA-N
MW501.62 g/mol
LogP3.72
Rot. Bonds7

About (5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 54028588) has the molecular formula C22H29F2NO6SSi and a molecular weight of 501.62 g/mol. Its IUPAC name is (5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID54028588
Molecular FormulaC22H29F2NO6SSi
Molecular Weight501.62 g/mol
Exact Mass501.15
IUPAC Name(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N2C(C(=O)O)=C(CS(=O)(=O)c3ccc(F)cc3F)C[C@H]12
InChIInChI=1S/C22H29F2NO6SSi/c1-12(31-33(5,6)22(2,3)4)18-16-9-13(19(21(27)28)25(16)20(18)26)11-32(29,30)17-8-7-14(23)10-15(17)24/h7-8,10,12,16,18H,9,11H2,1-6H3,(H,27,28)/t12-,16-,18+/m1/s1
InChIKeyLDYQNJRQAGOTHM-NJAPINKUSA-N
XLogP3.72
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 54028588) is (5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-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)=C(CS(=O)(=O)c3ccc(F)cc3F)C[C@H]12.
What is the InChIKey of (5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LDYQNJRQAGOTHM-NJAPINKUSA-N. The full InChI is InChI=1S/C22H29F2NO6SSi/c1-12(31-33(5,6)22(2,3)4)18-16-9-13(19(21(27)28)25(16)20(18)26)11-32(29,30)17-8-7-14(23)10-15(17)24/h7-8,10,12,16,18H,9,11H2,1-6H3,(H,27,28)/t12-,16-,18+/m1/s1.
What are the key properties of (5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 501.62 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 54028588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).