benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate

C28H28N2O6S — CID 11179939

IUPACbenzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCS(=O)(=O)O[C@H]1CN(C(=O)OCc2ccccc2)[C@]2(C1)C(=O)N(Cc1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C28H28N2O6S/c1-37(33,34)36-24-17-28(30(19-24)27(32)35-20-22-13-7-3-8-14-22)25(23-15-9-4-10-16-23)29(26(28)31)18-21-11-5-2-6-12-21/h2-16,24-25H,17-20H2,1H3/t24-,25-,28+/m1/s1
InChIKeyACOOICYOUWAVBT-SKVJQKLOSA-N
MW520.61 g/mol
LogP3.90
Rot. Bonds7

About benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate

benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 11179939) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate
PubChem CID11179939
Molecular FormulaC28H28N2O6S
Molecular Weight520.61 g/mol
Exact Mass520.17
IUPAC Namebenzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCS(=O)(=O)O[C@H]1CN(C(=O)OCc2ccccc2)[C@]2(C1)C(=O)N(Cc1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C28H28N2O6S/c1-37(33,34)36-24-17-28(30(19-24)27(32)35-20-22-13-7-3-8-14-22)25(23-15-9-4-10-16-23)29(26(28)31)18-21-11-5-2-6-12-21/h2-16,24-25H,17-20H2,1H3/t24-,25-,28+/m1/s1
InChIKeyACOOICYOUWAVBT-SKVJQKLOSA-N
XLogP3.90
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.90
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

[(1R,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate
CID 100969058
[(1S,4S,7R)-5-acetyl-2-(benzenesulfonyl)-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octan-7-yl] benzoate
CID 100969060
benzyl (1R,4S,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 11307606
benzyl (1S,4R,7R)-1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 11387524
benzyl (1R,4S,7R)-2-cyclopropyl-1-(4-fluorophenyl)-7-methylsulfonyloxy-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 11443183
N-Carbobenzyloxy-4-methylsulfonyloxy-proline-phenylalanine ethyl ester
CID 562923
benzyl (1S,4R)-2-methyl-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 10959047
(4S,5R)-3-[(2R,3R)-3-benzyl-1-[bis(trimethylsilyl)methyl]-2-methyl-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 11250053
[4-Oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)azetidin-2-yl]methyl methanesulfonate
CID 23470186
Benzyl 2-(S)-Isobutyl-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-(phenyl)ethyl)azetidin-2-on-1-yl]acetate
CID 23566488
2-[2-Oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-1-yl]-2-phenylpropanal
CID 56990453
[2-(2-Hydroxyethyl)-4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-1-yl]methanesulfonic acid
CID 57075144

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate (CID 11179939) is benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate is CS(=O)(=O)O[C@H]1CN(C(=O)OCc2ccccc2)[C@]2(C1)C(=O)N(Cc1ccccc1)[C@@H]2c1ccccc1.
What is the InChIKey of benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is ACOOICYOUWAVBT-SKVJQKLOSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-37(33,34)36-24-17-28(30(19-24)27(32)35-20-22-13-7-3-8-14-22)25(23-15-9-4-10-16-23)29(26(28)31)18-21-11-5-2-6-12-21/h2-16,24-25H,17-20H2,1H3/t24-,25-,28+/m1/s1.
What are the key properties of benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate?
benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4S,7R)-2-benzyl-7-methylsulfonyloxy-3-oxo-1-phenyl-2,5-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 11179939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).