[(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate

C15H15FN2O5S — CID 87253615

IUPAC[(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2Cn3c(CF)cc(=O)nc3O2)cc1
InChIInChI=1S/C15H15FN2O5S/c1-10-2-4-13(5-3-10)24(20,21)22-9-12-8-18-11(7-16)6-14(19)17-15(18)23-12/h2-6,12H,7-9H2,1H3/t12-/m0/s1
InChIKeyHYLJWAWUEWWWFO-LBPRGKRZSA-N
MW354.36 g/mol
LogP1.19
Rot. Bonds5

About [(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate

[(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87253615) has the molecular formula C15H15FN2O5S and a molecular weight of 354.36 g/mol. Its IUPAC name is [(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID87253615
Molecular FormulaC15H15FN2O5S
Molecular Weight354.36 g/mol
Exact Mass354.07
IUPAC Name[(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2Cn3c(CF)cc(=O)nc3O2)cc1
InChIInChI=1S/C15H15FN2O5S/c1-10-2-4-13(5-3-10)24(20,21)22-9-12-8-18-11(7-16)6-14(19)17-15(18)23-12/h2-6,12H,7-9H2,1H3/t12-/m0/s1
InChIKeyHYLJWAWUEWWWFO-LBPRGKRZSA-N
XLogP1.19
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (CID 87253615) is [(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2Cn3c(CF)cc(=O)nc3O2)cc1.
What is the InChIKey of [(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HYLJWAWUEWWWFO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15FN2O5S/c1-10-2-4-13(5-3-10)24(20,21)22-9-12-8-18-11(7-16)6-14(19)17-15(18)23-12/h2-6,12H,7-9H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 354.36 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87253615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).