(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one

C18H20F3NO4 — CID 72547436

IUPAC(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one
SMILESC/C=C/[C@@H](O)[C@H](CC(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H20F3NO4/c1-2-6-15(23)14(10-18(19,20)21)16(24)22-13(11-26-17(22)25)9-12-7-4-3-5-8-12/h2-8,13-15,23H,9-11H2,1H3/b6-2+/t13-,14-,15+/m0/s1
InChIKeyKOFWOCNCHVOFQK-NACBGRJTSA-N
MW371.36 g/mol
LogP3.08
Rot. Bonds6

About (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 72547436) has the molecular formula C18H20F3NO4 and a molecular weight of 371.36 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID72547436
Molecular FormulaC18H20F3NO4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Name(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one
SMILESC/C=C/[C@@H](O)[C@H](CC(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H20F3NO4/c1-2-6-15(23)14(10-18(19,20)21)16(24)22-13(11-26-17(22)25)9-12-7-4-3-5-8-12/h2-8,13-15,23H,9-11H2,1H3/b6-2+/t13-,14-,15+/m0/s1
InChIKeyKOFWOCNCHVOFQK-NACBGRJTSA-N
XLogP3.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 57392193
(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)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-3-[(E)-4-phenylbut-3-enoyl]-1,3-oxazolidin-2-one
CID 57392092
(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
(4R)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 24905500
(4R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 24905501

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one (CID 72547436) is (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one is C/C=C/[C@@H](O)[C@H](CC(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is KOFWOCNCHVOFQK-NACBGRJTSA-N. The full InChI is InChI=1S/C18H20F3NO4/c1-2-6-15(23)14(10-18(19,20)21)16(24)22-13(11-26-17(22)25)9-12-7-4-3-5-8-12/h2-8,13-15,23H,9-11H2,1H3/b6-2+/t13-,14-,15+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 371.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 72547436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).