(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one

C19H22F3NO4 — CID 102223812

IUPAC(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](O)[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](CC)C(F)(F)F
InChIInChI=1S/C19H22F3NO4/c1-3-14(19(20,21)22)16(15(24)4-2)17(25)23-13(11-27-18(23)26)10-12-8-6-5-7-9-12/h4-9,13-16,24H,2-3,10-11H2,1H3/t13-,14+,15+,16-/m0/s1
InChIKeyURRSMBLOVJNPCT-JJXSEGSLSA-N
MW385.38 g/mol
LogP3.33
Rot. Bonds7

About (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 102223812) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID102223812
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](O)[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](CC)C(F)(F)F
InChIInChI=1S/C19H22F3NO4/c1-3-14(19(20,21)22)16(15(24)4-2)17(25)23-13(11-27-18(23)26)10-12-8-6-5-7-9-12/h4-9,13-16,24H,2-3,10-11H2,1H3/t13-,14+,15+,16-/m0/s1
InChIKeyURRSMBLOVJNPCT-JJXSEGSLSA-N
XLogP3.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

7-((R)-3,3-difluoro-5-((3S,4S,E)-3-hydroxy-4-methyl-7-phenylhept-1-en-1-yl)-2-oxopyrrolidin-1-yl)heptanoic acid
CID 72949915
(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
(4R)-4-benzyl-3-[(2R,3R,4S,6S)-3,7-dihydroxy-4-methoxy-2,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 137646396
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
(4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 57392091
(4S)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxy-4-phenylbut-2-enyl]-1,3-oxazolidin-2-one
CID 57395521
(R)-4-benzyl-3-((S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl)oxazolidin-2-one
CID 10960394
(2S)a1a[(4S)a4aBenzyla2aoxoa1,3aoxazolidina3ayl]a2a methylpentanea1,3adione
CID 11822363
(4R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 24905501
(S)-4-benzyl-3-((S)-4,4,4-trifluoro-3-methylbutanoyl)oxazolidin-2-one
CID 57884386
(4R)-4-benzyl-3-[(2R)-2-fluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 135042445

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one (CID 102223812) is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one is C=C[C@@H](O)[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](CC)C(F)(F)F.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is URRSMBLOVJNPCT-JJXSEGSLSA-N. The full InChI is InChI=1S/C19H22F3NO4/c1-3-14(19(20,21)22)16(15(24)4-2)17(25)23-13(11-27-18(23)26)10-12-8-6-5-7-9-12/h4-9,13-16,24H,2-3,10-11H2,1H3/t13-,14+,15+,16-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 385.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102223812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).