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

C17H18F2N2O5S — CID 86668128

IUPAC[(2S)-5-(1,1-difluoropropyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCC(F)(F)c1cc(=O)nc2n1C[C@@H](COS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C17H18F2N2O5S/c1-3-17(18,19)14-8-15(22)20-16-21(14)9-12(26-16)10-25-27(23,24)13-6-4-11(2)5-7-13/h4-8,12H,3,9-10H2,1-2H3/t12-/m0/s1
InChIKeyQVUMUSJFZVVCJJ-LBPRGKRZSA-N
MW400.40 g/mol
LogP2.22
Rot. Bonds6

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

[(2S)-5-(1,1-difluoropropyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86668128) has the molecular formula C17H18F2N2O5S and a molecular weight of 400.40 g/mol. Its IUPAC name is [(2S)-5-(1,1-difluoropropyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-5-(1,1-difluoropropyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86668128
Molecular FormulaC17H18F2N2O5S
Molecular Weight400.40 g/mol
Exact Mass400.09
IUPAC Name[(2S)-5-(1,1-difluoropropyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCC(F)(F)c1cc(=O)nc2n1C[C@@H](COS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C17H18F2N2O5S/c1-3-17(18,19)14-8-15(22)20-16-21(14)9-12(26-16)10-25-27(23,24)13-6-4-11(2)5-7-13/h4-8,12H,3,9-10H2,1-2H3/t12-/m0/s1
InChIKeyQVUMUSJFZVVCJJ-LBPRGKRZSA-N
XLogP2.22
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.22
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-(1,1-difluoropropyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-5-(1,1-difluoropropyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate (CID 86668128) is [(2S)-5-(1,1-difluoropropyl)-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-(1,1-difluoropropyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-5-(1,1-difluoropropyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate is CCC(F)(F)c1cc(=O)nc2n1C[C@@H](COS(=O)(=O)c1ccc(C)cc1)O2.
What is the InChIKey of [(2S)-5-(1,1-difluoropropyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QVUMUSJFZVVCJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18F2N2O5S/c1-3-17(18,19)14-8-15(22)20-16-21(14)9-12(26-16)10-25-27(23,24)13-6-4-11(2)5-7-13/h4-8,12H,3,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-5-(1,1-difluoropropyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S)-5-(1,1-difluoropropyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 400.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(1,1-difluoropropyl)-7-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86668128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).