6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate

C20H26N2O7S — CID 87802774

IUPAC6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2(CN2S(=O)(=O)c2ccc(C)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O7S/c1-6-28-16(23)15-11-20(17(24)22(15)18(25)29-19(3,4)5)12-21(20)30(26,27)14-9-7-13(2)8-10-14/h7-10,15H,6,11-12H2,1-5H3/t15-,20?,21?/m0/s1
InChIKeyHBMRGGKTELZEKB-VUZGARFFSA-N
MW438.50 g/mol
LogP1.84
Rot. Bonds4

About 6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate

6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate (PubChem CID 87802774) has the molecular formula C20H26N2O7S and a molecular weight of 438.50 g/mol. Its IUPAC name is 6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate
PubChem CID87802774
Molecular FormulaC20H26N2O7S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2(CN2S(=O)(=O)c2ccc(C)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26N2O7S/c1-6-28-16(23)15-11-20(17(24)22(15)18(25)29-19(3,4)5)12-21(20)30(26,27)14-9-7-13(2)8-10-14/h7-10,15H,6,11-12H2,1-5H3/t15-,20?,21?/m0/s1
InChIKeyHBMRGGKTELZEKB-VUZGARFFSA-N
XLogP1.84
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
[(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid
CID 59205747
(3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid
CID 91087239
1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 56602093
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
1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 102352512
1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate
CID 11376547
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
CID 170165040
tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25208042
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
ditert-butyl 4-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 150704119

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate?
The IUPAC name of 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) is 6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate is CCOC(=O)[C@@H]1CC2(CN2S(=O)(=O)c2ccc(C)cc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate?
The InChIKey is HBMRGGKTELZEKB-VUZGARFFSA-N. The full InChI is InChI=1S/C20H26N2O7S/c1-6-28-16(23)15-11-20(17(24)22(15)18(25)29-19(3,4)5)12-21(20)30(26,27)14-9-7-13(2)8-10-14/h7-10,15H,6,11-12H2,1-5H3/t15-,20?,21?/m0/s1.
What are the key properties of 6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate?
6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate has a molecular weight of 438.50 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate is sourced from PubChem (CID 87802774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).