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

C16H23N3O3S — CID 124893524

IUPAC(8S)-2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCc1ccnc(OC[C@@H]2CCS(=O)(=O)C23CN(CC2CC2)C3)n1
InChIInChI=1S/C16H23N3O3S/c1-12-4-6-17-15(18-12)22-9-14-5-7-23(20,21)16(14)10-19(11-16)8-13-2-3-13/h4,6,13-14H,2-3,5,7-11H2,1H3/t14-/m0/s1
InChIKeyLVJYTZGPMFZTOL-AWEZNQCLSA-N
MW337.45 g/mol
LogP1.06
Rot. Bonds5

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

(8S)-2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 124893524) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (8S)-2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name(8S)-2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID124893524
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(8S)-2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCc1ccnc(OC[C@@H]2CCS(=O)(=O)C23CN(CC2CC2)C3)n1
InChIInChI=1S/C16H23N3O3S/c1-12-4-6-17-15(18-12)22-9-14-5-7-23(20,21)16(14)10-19(11-16)8-13-2-3-13/h4,6,13-14H,2-3,5,7-11H2,1H3/t14-/m0/s1
InChIKeyLVJYTZGPMFZTOL-AWEZNQCLSA-N
XLogP1.06
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of (8S)-2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 124893524) is (8S)-2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for (8S)-2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for (8S)-2-(cyclopropylmethyl)-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(CC2CC2)C3)n1.
What is the InChIKey of (8S)-2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is LVJYTZGPMFZTOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-12-4-6-17-15(18-12)22-9-14-5-7-23(20,21)16(14)10-19(11-16)8-13-2-3-13/h4,6,13-14H,2-3,5,7-11H2,1H3/t14-/m0/s1.
What are the key properties of (8S)-2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
(8S)-2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 337.45 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-(cyclopropylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 124893524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).