(3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid

C14H14N2O7S — CID 91087239

IUPAC(3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@]23C[C@@H](C(=O)O)N(C(=O)O)C3=O)cc1
InChIInChI=1S/C14H14N2O7S/c1-8-2-4-9(5-3-8)24(22,23)15-7-14(15)6-10(11(17)18)16(12(14)19)13(20)21/h2-5,10H,6-7H2,1H3,(H,17,18)(H,20,21)/t10-,14-,15?/m0/s1
InChIKeyCXLAVOSAKRYPKU-BNVJPMHFSA-N
MW354.34 g/mol
LogP0.10
Rot. Bonds3

About (3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid

(3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid (PubChem CID 91087239) has the molecular formula C14H14N2O7S and a molecular weight of 354.34 g/mol. Its IUPAC name is (3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid.

Molecular Properties

Compound Name(3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid
PubChem CID91087239
Molecular FormulaC14H14N2O7S
Molecular Weight354.34 g/mol
Exact Mass354.05
IUPAC Name(3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@]23C[C@@H](C(=O)O)N(C(=O)O)C3=O)cc1
InChIInChI=1S/C14H14N2O7S/c1-8-2-4-9(5-3-8)24(22,23)15-7-14(15)6-10(11(17)18)16(12(14)19)13(20)21/h2-5,10H,6-7H2,1H3,(H,17,18)(H,20,21)/t10-,14-,15?/m0/s1
InChIKeyCXLAVOSAKRYPKU-BNVJPMHFSA-N
XLogP0.10
TPSA132.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
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
[(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid
CID 59205747
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
CID 101404102
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
CID 135032555
4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid
CID 91589145
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide
CID 59079719

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid?
The IUPAC name of (3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid (CID 91087239) is (3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid.
What is the SMILES notation for (3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid?
The canonical SMILES for (3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@]23C[C@@H](C(=O)O)N(C(=O)O)C3=O)cc1.
What is the InChIKey of (3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid?
The InChIKey is CXLAVOSAKRYPKU-BNVJPMHFSA-N. The full InChI is InChI=1S/C14H14N2O7S/c1-8-2-4-9(5-3-8)24(22,23)15-7-14(15)6-10(11(17)18)16(12(14)19)13(20)21/h2-5,10H,6-7H2,1H3,(H,17,18)(H,20,21)/t10-,14-,15?/m0/s1.
What are the key properties of (3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid?
(3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid has a molecular weight of 354.34 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid is sourced from PubChem (CID 91087239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).