[(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid

C21H27BN3O6S+ — CID 59205769

IUPAC[(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid
SMILESCCOC(=O)[C@H]1C[C@@](C[n+]2ccccc2)(NS(=O)(=O)c2ccc(C)cc2)C(=O)N1B(C)O
InChIInChI=1S/C21H27BN3O6S/c1-4-31-19(26)18-14-21(20(27)25(18)22(3)28,15-24-12-6-5-7-13-24)23-32(29,30)17-10-8-16(2)9-11-17/h5-13,18,23,28H,4,14-15H2,1-3H3/q+1/t18-,21+/m1/s1
InChIKeyVSOFDECKYLILMK-NQIIRXRSSA-N
MW460.34 g/mol
LogP0.27
Rot. Bonds8

About [(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid

[(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid (PubChem CID 59205769) has the molecular formula C21H27BN3O6S+ and a molecular weight of 460.34 g/mol. Its IUPAC name is [(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid
PubChem CID59205769
Molecular FormulaC21H27BN3O6S+
Molecular Weight460.34 g/mol
Exact Mass460.17
IUPAC Name[(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid
SMILESCCOC(=O)[C@H]1C[C@@](C[n+]2ccccc2)(NS(=O)(=O)c2ccc(C)cc2)C(=O)N1B(C)O
InChIInChI=1S/C21H27BN3O6S/c1-4-31-19(26)18-14-21(20(27)25(18)22(3)28,15-24-12-6-5-7-13-24)23-32(29,30)17-10-8-16(2)9-11-17/h5-13,18,23,28H,4,14-15H2,1-3H3/q+1/t18-,21+/m1/s1
InChIKeyVSOFDECKYLILMK-NQIIRXRSSA-N
XLogP0.27
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid
CID 59205747
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 134918508
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
CID 151349571
diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate
CID 26433328
cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999528
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
6-O-tert-butyl 5-O-ethyl (3S,5R)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate
CID 89319904
6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate
CID 87802774
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid (CID 59205769) is [(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid is CCOC(=O)[C@H]1C[C@@](C[n+]2ccccc2)(NS(=O)(=O)c2ccc(C)cc2)C(=O)N1B(C)O.
What is the InChIKey of [(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid?
The InChIKey is VSOFDECKYLILMK-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H27BN3O6S/c1-4-31-19(26)18-14-21(20(27)25(18)22(3)28,15-24-12-6-5-7-13-24)23-32(29,30)17-10-8-16(2)9-11-17/h5-13,18,23,28H,4,14-15H2,1-3H3/q+1/t18-,21+/m1/s1.
What are the key properties of [(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid?
[(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 460.34 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59205769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).