(8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C14H22N2O4S — CID 124788942

IUPAC(8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCOC[C@@H]1CCS(=O)(=O)C12CN(Cc1c(C)noc1C)C2
InChIInChI=1S/C14H22N2O4S/c1-10-13(11(2)20-15-10)6-16-8-14(9-16)12(7-19-3)4-5-21(14,17)18/h12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyBFQKDYZHQRCIJW-LBPRGKRZSA-N
MW314.41 g/mol
LogP0.93
Rot. Bonds4

About (8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

(8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 124788942) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name(8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID124788942
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name(8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCOC[C@@H]1CCS(=O)(=O)C12CN(Cc1c(C)noc1C)C2
InChIInChI=1S/C14H22N2O4S/c1-10-13(11(2)20-15-10)6-16-8-14(9-16)12(7-19-3)4-5-21(14,17)18/h12H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyBFQKDYZHQRCIJW-LBPRGKRZSA-N
XLogP0.93
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of (8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 124788942) is (8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for (8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for (8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is COC[C@@H]1CCS(=O)(=O)C12CN(Cc1c(C)noc1C)C2.
What is the InChIKey of (8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is BFQKDYZHQRCIJW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10-13(11(2)20-15-10)6-16-8-14(9-16)12(7-19-3)4-5-21(14,17)18/h12H,4-9H2,1-3H3/t12-/m0/s1.
What are the key properties of (8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
(8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 314.41 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 124788942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).