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

C20H15FN2O3 — CID 140893938

IUPAC(4S)-4-benzyl-3-[(E)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]c1ccc(/C=C/C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c(F)c1
InChIInChI=1S/C20H15FN2O3/c1-22-16-9-7-15(18(21)12-16)8-10-19(24)23-17(13-26-20(23)25)11-14-5-3-2-4-6-14/h2-10,12,17H,11,13H2/b10-8+/t17-/m0/s1
InChIKeyZRAUJMXJZOITFT-VMSUTVGLSA-N
MW350.35 g/mol
LogP3.98
Rot. Bonds4

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

(4S)-4-benzyl-3-[(E)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 140893938) has the molecular formula C20H15FN2O3 and a molecular weight of 350.35 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID140893938
Molecular FormulaC20H15FN2O3
Molecular Weight350.35 g/mol
Exact Mass350.11
IUPAC Name(4S)-4-benzyl-3-[(E)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILES[C-]#[N+]c1ccc(/C=C/C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c(F)c1
InChIInChI=1S/C20H15FN2O3/c1-22-16-9-7-15(18(21)12-16)8-10-19(24)23-17(13-26-20(23)25)11-14-5-3-2-4-6-14/h2-10,12,17H,11,13H2/b10-8+/t17-/m0/s1
InChIKeyZRAUJMXJZOITFT-VMSUTVGLSA-N
XLogP3.98
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (CID 140893938) is (4S)-4-benzyl-3-[(E)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is [C-]#[N+]c1ccc(/C=C/C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c(F)c1.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is ZRAUJMXJZOITFT-VMSUTVGLSA-N. The full InChI is InChI=1S/C20H15FN2O3/c1-22-16-9-7-15(18(21)12-16)8-10-19(24)23-17(13-26-20(23)25)11-14-5-3-2-4-6-14/h2-10,12,17H,11,13H2/b10-8+/t17-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 350.35 g/mol, XLogP of 3.98, 4 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)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 140893938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).