(8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C17H25N3O3S — CID 124893480

IUPAC(8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCc1ccnc(OC[C@H]2CCS(=O)(=O)C23CN(CC2CCC2)C3)n1
InChIInChI=1S/C17H25N3O3S/c1-13-5-7-18-16(19-13)23-10-15-6-8-24(21,22)17(15)11-20(12-17)9-14-3-2-4-14/h5,7,14-15H,2-4,6,8-12H2,1H3/t15-/m1/s1
InChIKeyJVFMYSLXBKAMTQ-OAHLLOKOSA-N
MW351.47 g/mol
LogP1.45
Rot. Bonds5

About (8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

(8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 124893480) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is (8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name(8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID124893480
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name(8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCc1ccnc(OC[C@H]2CCS(=O)(=O)C23CN(CC2CCC2)C3)n1
InChIInChI=1S/C17H25N3O3S/c1-13-5-7-18-16(19-13)23-10-15-6-8-24(21,22)17(15)11-20(12-17)9-14-3-2-4-14/h5,7,14-15H,2-4,6,8-12H2,1H3/t15-/m1/s1
InChIKeyJVFMYSLXBKAMTQ-OAHLLOKOSA-N
XLogP1.45
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of (8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 124893480) is (8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for (8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for (8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is Cc1ccnc(OC[C@H]2CCS(=O)(=O)C23CN(CC2CCC2)C3)n1.
What is the InChIKey of (8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is JVFMYSLXBKAMTQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-13-5-7-18-16(19-13)23-10-15-6-8-24(21,22)17(15)11-20(12-17)9-14-3-2-4-14/h5,7,14-15H,2-4,6,8-12H2,1H3/t15-/m1/s1.
What are the key properties of (8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
(8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 351.47 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 124893480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).