[(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate

C17H18F2N2O4 — CID 23546148

IUPAC[(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CN(c2cc(F)c(C3C=CCCN3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H18F2N2O4/c1-10(22)24-9-12-8-21(17(23)25-12)11-6-13(18)16(14(19)7-11)15-4-2-3-5-20-15/h2,4,6-7,12,15,20H,3,5,8-9H2,1H3/t12-,15?/m1/s1
InChIKeyLRHVTRKOBMFUMY-KEKZHRQWSA-N
MW352.34 g/mol
LogP2.44
Rot. Bonds4

About [(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate

[(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate (PubChem CID 23546148) has the molecular formula C17H18F2N2O4 and a molecular weight of 352.34 g/mol. Its IUPAC name is [(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate.

Molecular Properties

Compound Name[(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate
PubChem CID23546148
Molecular FormulaC17H18F2N2O4
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name[(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CN(c2cc(F)c(C3C=CCCN3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H18F2N2O4/c1-10(22)24-9-12-8-21(17(23)25-12)11-6-13(18)16(14(19)7-11)15-4-2-3-5-20-15/h2,4,6-7,12,15,20H,3,5,8-9H2,1H3/t12-,15?/m1/s1
InChIKeyLRHVTRKOBMFUMY-KEKZHRQWSA-N
XLogP2.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate?
The IUPAC name of [(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate (CID 23546148) is [(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate.
What is the SMILES notation for [(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate?
The canonical SMILES for [(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate is CC(=O)OC[C@H]1CN(c2cc(F)c(C3C=CCCN3)c(F)c2)C(=O)O1.
What is the InChIKey of [(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate?
The InChIKey is LRHVTRKOBMFUMY-KEKZHRQWSA-N. The full InChI is InChI=1S/C17H18F2N2O4/c1-10(22)24-9-12-8-21(17(23)25-12)11-6-13(18)16(14(19)7-11)15-4-2-3-5-20-15/h2,4,6-7,12,15,20H,3,5,8-9H2,1H3/t12-,15?/m1/s1.
What are the key properties of [(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate?
[(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate has a molecular weight of 352.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[3,5-difluoro-4-(1,2,3,6-tetrahydropyridin-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate is sourced from PubChem (CID 23546148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).