(4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C22H22FNO4 — CID 134905357

IUPAC(4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](F)/C=C/COCc1ccccc1
InChIInChI=1S/C22H22FNO4/c1-16-20(18-11-6-3-7-12-18)28-22(26)24(16)21(25)19(23)13-8-14-27-15-17-9-4-2-5-10-17/h2-13,16,19-20H,14-15H2,1H3/b13-8+/t16-,19+,20-/m1/s1
InChIKeyQXGDXHVWQQJSLX-LFZWVLKISA-N
MW383.42 g/mol
LogP4.21
Rot. Bonds7

About (4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 134905357) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is (4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID134905357
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name(4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](F)/C=C/COCc1ccccc1
InChIInChI=1S/C22H22FNO4/c1-16-20(18-11-6-3-7-12-18)28-22(26)24(16)21(25)19(23)13-8-14-27-15-17-9-4-2-5-10-17/h2-13,16,19-20H,14-15H2,1H3/b13-8+/t16-,19+,20-/m1/s1
InChIKeyQXGDXHVWQQJSLX-LFZWVLKISA-N
XLogP4.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)ethanone
CID 44444631
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)ethanone
CID 44444634
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)propan-1-one
CID 44444637
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidin-1-yl)-2-methylpropan-1-one
CID 44444638
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 44444640
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
Ephedroxane
CID 161171
US9611232, Example 32
CID 90134544

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 134905357) is (4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](F)/C=C/COCc1ccccc1.
What is the InChIKey of (4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is QXGDXHVWQQJSLX-LFZWVLKISA-N. The full InChI is InChI=1S/C22H22FNO4/c1-16-20(18-11-6-3-7-12-18)28-22(26)24(16)21(25)19(23)13-8-14-27-15-17-9-4-2-5-10-17/h2-13,16,19-20H,14-15H2,1H3/b13-8+/t16-,19+,20-/m1/s1.
What are the key properties of (4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 383.42 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134905357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).