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

C14H14N2O5S — CID 87251219

IUPAC[(2S)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2Cn3ccc(=O)nc3O2)cc1
InChIInChI=1S/C14H14N2O5S/c1-10-2-4-12(5-3-10)22(18,19)20-9-11-8-16-7-6-13(17)15-14(16)21-11/h2-7,11H,8-9H2,1H3/t11-/m0/s1
InChIKeyIZRIDTVTLBSLIP-NSHDSACASA-N
MW322.34 g/mol
LogP0.72
Rot. Bonds4

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

[(2S)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87251219) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is [(2S)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID87251219
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name[(2S)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2Cn3ccc(=O)nc3O2)cc1
InChIInChI=1S/C14H14N2O5S/c1-10-2-4-12(5-3-10)22(18,19)20-9-11-8-16-7-6-13(17)15-14(16)21-11/h2-7,11H,8-9H2,1H3/t11-/m0/s1
InChIKeyIZRIDTVTLBSLIP-NSHDSACASA-N
XLogP0.72
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.72
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)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (CID 87251219) is [(2S)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-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]2Cn3ccc(=O)nc3O2)cc1.
What is the InChIKey of [(2S)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is IZRIDTVTLBSLIP-NSHDSACASA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-10-2-4-12(5-3-10)22(18,19)20-9-11-8-16-7-6-13(17)15-14(16)21-11/h2-7,11H,8-9H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 322.34 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87251219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).