6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid

C14H17NO5S — CID 146346588

IUPAC6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2CC3(C2)CN(C(=O)O)C3)cc1
InChIInChI=1S/C14H17NO5S/c1-10-2-4-12(5-3-10)21(18,19)20-11-6-14(7-11)8-15(9-14)13(16)17/h2-5,11H,6-9H2,1H3,(H,16,17)
InChIKeyJGVSYHZPOCCCIW-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.84
Rot. Bonds3

About 6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid

6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 146346588) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID146346588
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2CC3(C2)CN(C(=O)O)C3)cc1
InChIInChI=1S/C14H17NO5S/c1-10-2-4-12(5-3-10)21(18,19)20-11-6-14(7-11)8-15(9-14)13(16)17/h2-5,11H,6-9H2,1H3,(H,16,17)
InChIKeyJGVSYHZPOCCCIW-UHFFFAOYSA-N
XLogP1.84
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
CID 146296798
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate
CID 10873390
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 146346588) is 6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid is Cc1ccc(S(=O)(=O)OC2CC3(C2)CN(C(=O)O)C3)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is JGVSYHZPOCCCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10-2-4-12(5-3-10)21(18,19)20-11-6-14(7-11)8-15(9-14)13(16)17/h2-5,11H,6-9H2,1H3,(H,16,17).
What are the key properties of 6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid?
6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 146346588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).