3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C13H20FNO4 — CID 139308626

IUPAC3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=CC[C@@H](O)[C@@](C)(F)C(=O)N1C(=O)OCC1C(C)C
InChIInChI=1S/C13H20FNO4/c1-5-6-10(16)13(4,14)11(17)15-9(8(2)3)7-19-12(15)18/h5,8-10,16H,1,6-7H2,2-4H3/t9?,10-,13-/m1/s1
InChIKeyCRIRFUUAEBIBIL-SVLLLCHKSA-N
MW273.30 g/mol
LogP1.65
Rot. Bonds5

About 3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 139308626) has the molecular formula C13H20FNO4 and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID139308626
Molecular FormulaC13H20FNO4
Molecular Weight273.30 g/mol
Exact Mass273.14
IUPAC Name3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=CC[C@@H](O)[C@@](C)(F)C(=O)N1C(=O)OCC1C(C)C
InChIInChI=1S/C13H20FNO4/c1-5-6-10(16)13(4,14)11(17)15-9(8(2)3)7-19-12(15)18/h5,8-10,16H,1,6-7H2,2-4H3/t9?,10-,13-/m1/s1
InChIKeyCRIRFUUAEBIBIL-SVLLLCHKSA-N
XLogP1.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 139308626) is 3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is C=CC[C@@H](O)[C@@](C)(F)C(=O)N1C(=O)OCC1C(C)C.
What is the InChIKey of 3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is CRIRFUUAEBIBIL-SVLLLCHKSA-N. The full InChI is InChI=1S/C13H20FNO4/c1-5-6-10(16)13(4,14)11(17)15-9(8(2)3)7-19-12(15)18/h5,8-10,16H,1,6-7H2,2-4H3/t9?,10-,13-/m1/s1.
What are the key properties of 3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 273.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylhex-5-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 139308626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).