[(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid

C16H21BN2O6S — CID 59205747

IUPAC[(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid
SMILESCCOC(=O)[C@@H]1CC2(CN2S(=O)(=O)c2ccc(C)cc2)C(=O)N1B(C)O
InChIInChI=1S/C16H21BN2O6S/c1-4-25-14(20)13-9-16(15(21)19(13)17(3)22)10-18(16)26(23,24)12-7-5-11(2)6-8-12/h5-8,13,22H,4,9-10H2,1-3H3/t13-,16?,18?/m0/s1
InChIKeyQEBSZWKUJOVNQM-BELGNNRLSA-N
MW380.23 g/mol
LogP0.01
Rot. Bonds5

About [(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid

[(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid (PubChem CID 59205747) has the molecular formula C16H21BN2O6S and a molecular weight of 380.23 g/mol. Its IUPAC name is [(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid.

Molecular Properties

Compound Name[(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid
PubChem CID59205747
Molecular FormulaC16H21BN2O6S
Molecular Weight380.23 g/mol
Exact Mass380.12
IUPAC Name[(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid
SMILESCCOC(=O)[C@@H]1CC2(CN2S(=O)(=O)c2ccc(C)cc2)C(=O)N1B(C)O
InChIInChI=1S/C16H21BN2O6S/c1-4-25-14(20)13-9-16(15(21)19(13)17(3)22)10-18(16)26(23,24)12-7-5-11(2)6-8-12/h5-8,13,22H,4,9-10H2,1-3H3/t13-,16?,18?/m0/s1
InChIKeyQEBSZWKUJOVNQM-BELGNNRLSA-N
XLogP0.01
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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
(3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid
CID 91087239
[(3S,5R)-5-ethoxycarbonyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3-(pyridin-1-ium-1-ylmethyl)pyrrolidin-1-yl]-methylborinic acid
CID 59205769
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
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate
CID 90429347
ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 70017121
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate
CID 24859643
ethyl 1-(4-chlorophenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 59342383

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid?
The IUPAC name of [(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid (CID 59205747) is [(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid.
What is the SMILES notation for [(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid?
The canonical SMILES for [(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid is CCOC(=O)[C@@H]1CC2(CN2S(=O)(=O)c2ccc(C)cc2)C(=O)N1B(C)O.
What is the InChIKey of [(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid?
The InChIKey is QEBSZWKUJOVNQM-BELGNNRLSA-N. The full InChI is InChI=1S/C16H21BN2O6S/c1-4-25-14(20)13-9-16(15(21)19(13)17(3)22)10-18(16)26(23,24)12-7-5-11(2)6-8-12/h5-8,13,22H,4,9-10H2,1-3H3/t13-,16?,18?/m0/s1.
What are the key properties of [(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid?
[(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid has a molecular weight of 380.23 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid is sourced from PubChem (CID 59205747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).