(4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H34F3NO8SSi — CID 10919041

IUPAC(4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(OS(=O)(=O)C(F)(F)F)[C@H](C)[C@H]12
InChIInChI=1S/C25H34F3NO8SSi/c1-7-39(8-2,9-3)37-16(5)19-20-15(4)22(36-38(32,33)25(26,27)28)21(29(20)23(19)30)24(31)35-14-17-10-12-18(34-6)13-11-17/h10-13,15-16,19-20H,7-9,14H2,1-6H3/t15-,16-,19-,20-/m1/s1
InChIKeyCOWHFBHEJPOPGP-XNFNUYLZSA-N
MW593.69 g/mol
LogP4.70
Rot. Bonds12

About (4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10919041) has the molecular formula C25H34F3NO8SSi and a molecular weight of 593.69 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10919041
Molecular FormulaC25H34F3NO8SSi
Molecular Weight593.69 g/mol
Exact Mass593.17
IUPAC Name(4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(OS(=O)(=O)C(F)(F)F)[C@H](C)[C@H]12
InChIInChI=1S/C25H34F3NO8SSi/c1-7-39(8-2,9-3)37-16(5)19-20-15(4)22(36-38(32,33)25(26,27)28)21(29(20)23(19)30)24(31)35-14-17-10-12-18(34-6)13-11-17/h10-13,15-16,19-20H,7-9,14H2,1-6H3/t15-,16-,19-,20-/m1/s1
InChIKeyCOWHFBHEJPOPGP-XNFNUYLZSA-N
XLogP4.70
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.69
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10919041) is (4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(OS(=O)(=O)C(F)(F)F)[C@H](C)[C@H]12.
What is the InChIKey of (4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is COWHFBHEJPOPGP-XNFNUYLZSA-N. The full InChI is InChI=1S/C25H34F3NO8SSi/c1-7-39(8-2,9-3)37-16(5)19-20-15(4)22(36-38(32,33)25(26,27)28)21(29(20)23(19)30)24(31)35-14-17-10-12-18(34-6)13-11-17/h10-13,15-16,19-20H,7-9,14H2,1-6H3/t15-,16-,19-,20-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 593.69 g/mol, XLogP of 4.70, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (4R,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10919041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).