(8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C14H23N3O3S — CID 124816625

IUPAC(8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCCOC[C@H]1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2
InChIInChI=1S/C14H23N3O3S/c1-3-20-9-13-4-5-21(18,19)14(13)10-17(11-14)8-12-6-15-16(2)7-12/h6-7,13H,3-5,8-11H2,1-2H3/t13-/m1/s1
InChIKeyJARIIXMROSJLJN-CYBMUJFWSA-N
MW313.42 g/mol
LogP0.45
Rot. Bonds5

About (8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

(8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 124816625) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name(8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID124816625
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCCOC[C@H]1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2
InChIInChI=1S/C14H23N3O3S/c1-3-20-9-13-4-5-21(18,19)14(13)10-17(11-14)8-12-6-15-16(2)7-12/h6-7,13H,3-5,8-11H2,1-2H3/t13-/m1/s1
InChIKeyJARIIXMROSJLJN-CYBMUJFWSA-N
XLogP0.45
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of (8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 124816625) is (8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for (8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for (8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is CCOC[C@H]1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2.
What is the InChIKey of (8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is JARIIXMROSJLJN-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-3-20-9-13-4-5-21(18,19)14(13)10-17(11-14)8-12-6-15-16(2)7-12/h6-7,13H,3-5,8-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
(8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 313.42 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 124816625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).