benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H23NO7S — CID 139645813

IUPACbenzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2=C(C(=O)OCc3ccccc3)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1
InChIInChI=1S/C23H23NO7S/c1-14-8-10-17(11-9-14)32(28,29)31-19-12-18-20(15(2)25)22(26)24(18)21(19)23(27)30-13-16-6-4-3-5-7-16/h3-11,15,18,20,25H,12-13H2,1-2H3/t15-,18-,20-/m1/s1
InChIKeyROVLUWDNRYQYOU-XFQXTVEOSA-N
MW457.50 g/mol
LogP2.27
Rot. Bonds7

About benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 139645813) has the molecular formula C23H23NO7S and a molecular weight of 457.50 g/mol. Its IUPAC name is benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID139645813
Molecular FormulaC23H23NO7S
Molecular Weight457.50 g/mol
Exact Mass457.12
IUPAC Namebenzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2=C(C(=O)OCc3ccccc3)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1
InChIInChI=1S/C23H23NO7S/c1-14-8-10-17(11-9-14)32(28,29)31-19-12-18-20(15(2)25)22(26)24(18)21(19)23(27)30-13-16-6-4-3-5-7-16/h3-11,15,18,20,25H,12-13H2,1-2H3/t15-,18-,20-/m1/s1
InChIKeyROVLUWDNRYQYOU-XFQXTVEOSA-N
XLogP2.27
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57040305
benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15614706
benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131712683
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methyl-1-phenylpyrazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10696349
benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10894009
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548365
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10672269
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130
[3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate
CID 70521129
(4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[2-(5-methyltetrazol-1-yl)ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56627441
(4-nitrophenyl)methyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-[(E)-2-(5-methyltetrazol-1-yl)ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 149253397

Frequently Asked Questions

What is the IUPAC name of benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 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) is benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1ccc(S(=O)(=O)OC2=C(C(=O)OCc3ccccc3)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1.
What is the InChIKey of benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ROVLUWDNRYQYOU-XFQXTVEOSA-N. The full InChI is InChI=1S/C23H23NO7S/c1-14-8-10-17(11-9-14)32(28,29)31-19-12-18-20(15(2)25)22(26)24(18)21(19)23(27)30-13-16-6-4-3-5-7-16/h3-11,15,18,20,25H,12-13H2,1-2H3/t15-,18-,20-/m1/s1.
What are the key properties of benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 457.50 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 139645813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).