benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C21H19NO6S — CID 131712683

IUPACbenzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1ccccc1S(=O)(=O)OC1=C(C(=O)OCc2ccccc2)N2C(=O)CC2C1
InChIInChI=1S/C21H19NO6S/c1-14-7-5-6-10-18(14)29(25,26)28-17-11-16-12-19(23)22(16)20(17)21(24)27-13-15-8-3-2-4-9-15/h2-10,16H,11-13H2,1H3
InChIKeyZCWDONCXTBMXBW-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.66
Rot. Bonds6

About benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 131712683) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID131712683
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Namebenzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1ccccc1S(=O)(=O)OC1=C(C(=O)OCc2ccccc2)N2C(=O)CC2C1
InChIInChI=1S/C21H19NO6S/c1-14-7-5-6-10-18(14)29(25,26)28-17-11-16-12-19(23)22(16)20(17)21(24)27-13-15-8-3-2-4-9-15/h2-10,16H,11-13H2,1H3
InChIKeyZCWDONCXTBMXBW-UHFFFAOYSA-N
XLogP2.66
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139645813
benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22821436
benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 175398189
benzyl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 100990442
benzyl (5R,8aS,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10758580
benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 123501088
3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate
CID 174390135
benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate
CID 139016034
benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate
CID 70516091
benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate
CID 171699249
benzyl 2-(bromoamino)acetate;1-methyl-2-methylsulfonylbenzene
CID 174490368
(4-nitrophenyl)methyl 3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20526341

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 131712683) is benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1ccccc1S(=O)(=O)OC1=C(C(=O)OCc2ccccc2)N2C(=O)CC2C1.
What is the InChIKey of benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZCWDONCXTBMXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-14-7-5-6-10-18(14)29(25,26)28-17-11-16-12-19(23)22(16)20(17)21(24)27-13-15-8-3-2-4-9-15/h2-10,16H,11-13H2,1H3.
What are the key properties of benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 131712683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).