(4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one

C15H13F3N2O5 — CID 90284105

IUPAC(4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1OC(=O)N(c2noc3c(F)c(F)c(C4OCCO4)cc23)[C@H]1CF
InChIInChI=1S/C15H13F3N2O5/c1-6-9(5-16)20(15(21)24-6)13-8-4-7(14-22-2-3-23-14)10(17)11(18)12(8)25-19-13/h4,6,9,14H,2-3,5H2,1H3/t6-,9+/m1/s1
InChIKeyJAVJRKJVUCAAND-MUWHJKNJSA-N
MW358.27 g/mol
LogP2.83
Rot. Bonds3

About (4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one

(4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one (PubChem CID 90284105) has the molecular formula C15H13F3N2O5 and a molecular weight of 358.27 g/mol. Its IUPAC name is (4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one
PubChem CID90284105
Molecular FormulaC15H13F3N2O5
Molecular Weight358.27 g/mol
Exact Mass358.08
IUPAC Name(4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1OC(=O)N(c2noc3c(F)c(F)c(C4OCCO4)cc23)[C@H]1CF
InChIInChI=1S/C15H13F3N2O5/c1-6-9(5-16)20(15(21)24-6)13-8-4-7(14-22-2-3-23-14)10(17)11(18)12(8)25-19-13/h4,6,9,14H,2-3,5H2,1H3/t6-,9+/m1/s1
InChIKeyJAVJRKJVUCAAND-MUWHJKNJSA-N
XLogP2.83
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one (CID 90284105) is (4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one is C[C@H]1OC(=O)N(c2noc3c(F)c(F)c(C4OCCO4)cc23)[C@H]1CF.
What is the InChIKey of (4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one?
The InChIKey is JAVJRKJVUCAAND-MUWHJKNJSA-N. The full InChI is InChI=1S/C15H13F3N2O5/c1-6-9(5-16)20(15(21)24-6)13-8-4-7(14-22-2-3-23-14)10(17)11(18)12(8)25-19-13/h4,6,9,14H,2-3,5H2,1H3/t6-,9+/m1/s1.
What are the key properties of (4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one?
(4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one has a molecular weight of 358.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-(fluoromethyl)-5-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90284105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).