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

C16H17FN2O5S — CID 87253594

IUPAC[(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate
SMILESCc1ccc(CS(=O)(=O)OC[C@@H]2Cn3c(CF)cc(=O)nc3O2)cc1
InChIInChI=1S/C16H17FN2O5S/c1-11-2-4-12(5-3-11)10-25(21,22)23-9-14-8-19-13(7-17)6-15(20)18-16(19)24-14/h2-6,14H,7-10H2,1H3/t14-/m0/s1
InChIKeyJGRGXKHGMDKKLR-AWEZNQCLSA-N
MW368.39 g/mol
LogP1.33
Rot. Bonds6

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

[(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate (PubChem CID 87253594) has the molecular formula C16H17FN2O5S and a molecular weight of 368.39 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-methylphenyl)methanesulfonate.

Molecular Properties

Compound Name[(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate
PubChem CID87253594
Molecular FormulaC16H17FN2O5S
Molecular Weight368.39 g/mol
Exact Mass368.08
IUPAC Name[(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate
SMILESCc1ccc(CS(=O)(=O)OC[C@@H]2Cn3c(CF)cc(=O)nc3O2)cc1
InChIInChI=1S/C16H17FN2O5S/c1-11-2-4-12(5-3-11)10-25(21,22)23-9-14-8-19-13(7-17)6-15(20)18-16(19)24-14/h2-6,14H,7-10H2,1H3/t14-/m0/s1
InChIKeyJGRGXKHGMDKKLR-AWEZNQCLSA-N
XLogP1.33
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.33
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-methylphenyl)methanesulfonate?
The IUPAC name of [(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate (CID 87253594) is [(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate.
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-methylphenyl)methanesulfonate?
The canonical SMILES for [(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate is Cc1ccc(CS(=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-methylphenyl)methanesulfonate?
The InChIKey is JGRGXKHGMDKKLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17FN2O5S/c1-11-2-4-12(5-3-11)10-25(21,22)23-9-14-8-19-13(7-17)6-15(20)18-16(19)24-14/h2-6,14H,7-10H2,1H3/t14-/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-methylphenyl)methanesulfonate?
[(2S)-5-(fluoromethyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl (4-methylphenyl)methanesulfonate has a molecular weight of 368.39 g/mol, XLogP of 1.33, 6 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-methylphenyl)methanesulfonate is sourced from PubChem (CID 87253594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).