benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H18F3NO8S2 — CID 88688914

IUPACbenzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](COS(=O)(=O)C(F)(F)F)[C@H]2S1(=O)=O
InChIInChI=1S/C17H18F3NO8S2/c1-16(2)12(15(23)28-8-10-6-4-3-5-7-10)21-13(22)11(14(21)30(16,24)25)9-29-31(26,27)17(18,19)20/h3-7,11-12,14H,8-9H2,1-2H3/t11-,12-,14+/m0/s1
InChIKeyWOMCXSDDEGSAIF-SGMGOOAPSA-N
MW485.46 g/mol
LogP0.96
Rot. Bonds6

About benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88688914) has the molecular formula C17H18F3NO8S2 and a molecular weight of 485.46 g/mol. Its IUPAC name is benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88688914
Molecular FormulaC17H18F3NO8S2
Molecular Weight485.46 g/mol
Exact Mass485.04
IUPAC Namebenzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](COS(=O)(=O)C(F)(F)F)[C@H]2S1(=O)=O
InChIInChI=1S/C17H18F3NO8S2/c1-16(2)12(15(23)28-8-10-6-4-3-5-7-10)21-13(22)11(14(21)30(16,24)25)9-29-31(26,27)17(18,19)20/h3-7,11-12,14H,8-9H2,1-2H3/t11-,12-,14+/m0/s1
InChIKeyWOMCXSDDEGSAIF-SGMGOOAPSA-N
XLogP0.96
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

benzyl (2S,5R,6R)-6-(chloromethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22823750
benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469754
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylaminomethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13270147
benzyl (2S,5R,6R)-3,3,6-trimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70512655
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469221
benzyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566073
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70464246
(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10093822
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740
(2S,5R,6S)-6-[amino(phenylmethoxy)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70465558
acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469983
benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88683489

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88688914) is benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](COS(=O)(=O)C(F)(F)F)[C@H]2S1(=O)=O.
What is the InChIKey of benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WOMCXSDDEGSAIF-SGMGOOAPSA-N. The full InChI is InChI=1S/C17H18F3NO8S2/c1-16(2)12(15(23)28-8-10-6-4-3-5-7-10)21-13(22)11(14(21)30(16,24)25)9-29-31(26,27)17(18,19)20/h3-7,11-12,14H,8-9H2,1-2H3/t11-,12-,14+/m0/s1.
What are the key properties of benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 485.46 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88688914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).