(4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one

C14H12F3NO3 — CID 10379977

IUPAC(4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)7-6-12(19)18-11(9-21-13(18)20)8-10-4-2-1-3-5-10/h1-7,11H,8-9H2/b7-6+/t11-/m0/s1
InChIKeyYJZFRJWNPXLOQS-MLRMMBSGSA-N
MW299.25 g/mol
LogP2.69
Rot. Bonds3

About (4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 10379977) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID10379977
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name(4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)7-6-12(19)18-11(9-21-13(18)20)8-10-4-2-1-3-5-10/h1-7,11H,8-9H2/b7-6+/t11-/m0/s1
InChIKeyYJZFRJWNPXLOQS-MLRMMBSGSA-N
XLogP2.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one (CID 10379977) is (4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one is O=C(/C=C/C(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is YJZFRJWNPXLOQS-MLRMMBSGSA-N. The full InChI is InChI=1S/C14H12F3NO3/c15-14(16,17)7-6-12(19)18-11(9-21-13(18)20)8-10-4-2-1-3-5-10/h1-7,11H,8-9H2/b7-6+/t11-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 299.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10379977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).