(4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one

C19H18F7NO4 — CID 102223810

IUPAC(4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](O)[C@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H18F7NO4/c1-2-14(28)13(9-17(20,21)18(22,23)19(24,25)26)15(29)27-12(10-31-16(27)30)8-11-6-4-3-5-7-11/h2-7,12-14,28H,1,8-10H2/t12-,13-,14+/m0/s1
InChIKeyLLYLRHRPGFSJCI-MELADBBJSA-N
MW457.34 g/mol
LogP3.96
Rot. Bonds8

About (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one (PubChem CID 102223810) has the molecular formula C19H18F7NO4 and a molecular weight of 457.34 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one
PubChem CID102223810
Molecular FormulaC19H18F7NO4
Molecular Weight457.34 g/mol
Exact Mass457.11
IUPAC Name(4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](O)[C@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H18F7NO4/c1-2-14(28)13(9-17(20,21)18(22,23)19(24,25)26)15(29)27-12(10-31-16(27)30)8-11-6-4-3-5-7-11/h2-7,12-14,28H,1,8-10H2/t12-,13-,14+/m0/s1
InChIKeyLLYLRHRPGFSJCI-MELADBBJSA-N
XLogP3.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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
(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
(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-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 71475969
(4S)-4-benzyl-3-(4,4,5,5,6,6,6-heptafluorohexanoyl)-1,3-oxazolidin-2-one
CID 71477693

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one (CID 102223810) is (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one is C=C[C@@H](O)[C@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one?
The InChIKey is LLYLRHRPGFSJCI-MELADBBJSA-N. The full InChI is InChI=1S/C19H18F7NO4/c1-2-14(28)13(9-17(20,21)18(22,23)19(24,25)26)15(29)27-12(10-31-16(27)30)8-11-6-4-3-5-7-11/h2-7,12-14,28H,1,8-10H2/t12-,13-,14+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one has a molecular weight of 457.34 g/mol, XLogP of 3.96, 8 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)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102223810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).