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

C17H18F3NO4 — CID 102223808

IUPAC(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](O)[C@H](CC(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H18F3NO4/c1-2-14(22)13(9-17(18,19)20)15(23)21-12(10-25-16(21)24)8-11-6-4-3-5-7-11/h2-7,12-14,22H,1,8-10H2/t12-,13-,14+/m0/s1
InChIKeyIEEFWKMUQQXDPZ-MELADBBJSA-N
MW357.33 g/mol
LogP2.69
Rot. Bonds6

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

(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 102223808) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID102223808
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](O)[C@H](CC(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H18F3NO4/c1-2-14(22)13(9-17(18,19)20)15(23)21-12(10-25-16(21)24)8-11-6-4-3-5-7-11/h2-7,12-14,22H,1,8-10H2/t12-,13-,14+/m0/s1
InChIKeyIEEFWKMUQQXDPZ-MELADBBJSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.69
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

(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)-3-(cyclopentanecarbonyl)-4-[(E,1R)-1-hydroxy-4-phenylbut-2-enyl]-1,3-oxazolidin-2-one
CID 57395521
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 118739676
(4S)-4-benzyl-3-(3,3,3-trifluoropropanoyl)-1,3-oxazolidin-2-one
CID 11616218
(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
(S)-4-benzyl-3-((S)-4,4,4-trifluoro-3-methylbutanoyl)oxazolidin-2-one
CID 57884386
(4S)-4-Benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one (CID 102223808) is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one is 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-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is IEEFWKMUQQXDPZ-MELADBBJSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-2-14(22)13(9-17(18,19)20)15(23)21-12(10-25-16(21)24)8-11-6-4-3-5-7-11/h2-7,12-14,22H,1,8-10H2/t12-,13-,14+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 357.33 g/mol, XLogP of 2.69, 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-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102223808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).