methyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate

C14H21N3O4S — CID 163315457

IUPACmethyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1CC12CCN(S(=O)(=O)c1cc(C)nn1C)CC2
InChIInChI=1S/C14H21N3O4S/c1-10-8-12(16(2)15-10)22(19,20)17-6-4-14(5-7-17)9-11(14)13(18)21-3/h8,11H,4-7,9H2,1-3H3
InChIKeyQNIYOVOORLJSAL-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.69
Rot. Bonds3

About methyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate

methyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 163315457) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID163315457
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Namemethyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1CC12CCN(S(=O)(=O)c1cc(C)nn1C)CC2
InChIInChI=1S/C14H21N3O4S/c1-10-8-12(16(2)15-10)22(19,20)17-6-4-14(5-7-17)9-11(14)13(18)21-3/h8,11H,4-7,9H2,1-3H3
InChIKeyQNIYOVOORLJSAL-UHFFFAOYSA-N
XLogP0.69
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 169144068
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CID 163316183
CID 163316183
CID 164183094
CID 164183094
CID 166266508
CID 166266508
CID 166273515
CID 166273515
CID 166290619
CID 166290619
CID 166298320
CID 166298320
CID 177876945
CID 177876945

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate (CID 163315457) is methyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate is COC(=O)C1CC12CCN(S(=O)(=O)c1cc(C)nn1C)CC2.
What is the InChIKey of methyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is QNIYOVOORLJSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-10-8-12(16(2)15-10)22(19,20)17-6-4-14(5-7-17)9-11(14)13(18)21-3/h8,11H,4-7,9H2,1-3H3.
What are the key properties of methyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate?
methyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,5-dimethylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 163315457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).