(4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one

C21H14F17NO3 — CID 11215937

IUPAC(4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one
SMILESCCC(=O)N1C(=O)O[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H14F17NO3/c1-2-11(40)39-10(8-9-6-4-3-5-7-9)12(42-13(39)41)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h3-7,10,12H,2,8H2,1H3/t10-,12-/m0/s1
InChIKeyBXYNHOZUYUPWRL-JQWIXIFHSA-N
MW651.31 g/mol
LogP7.36
Rot. Bonds10

About (4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one

(4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one (PubChem CID 11215937) has the molecular formula C21H14F17NO3 and a molecular weight of 651.31 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one
PubChem CID11215937
Molecular FormulaC21H14F17NO3
Molecular Weight651.31 g/mol
Exact Mass651.07
IUPAC Name(4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one
SMILESCCC(=O)N1C(=O)O[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H14F17NO3/c1-2-11(40)39-10(8-9-6-4-3-5-7-9)12(42-13(39)41)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h3-7,10,12H,2,8H2,1H3/t10-,12-/m0/s1
InChIKeyBXYNHOZUYUPWRL-JQWIXIFHSA-N
XLogP7.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.31
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

ethyl (2R)-4-[(4S,5R)-4-benzyl-2-oxo-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-3-yl]-4-oxo-2-propan-2-ylbutanoate
CID 11239404
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
CID 24887156
CID 24887156
(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 71477692
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one
CID 5327283
tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 10949461
(4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 11594357
(4R)-5,5-diphenyl-3-propanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15854117
1,4-diacetyl-3,6-dibenzylpiperazine-2,5-dione
CID 4680633
2-oxo-5-pyridin-4-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
CID 22261687
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 158224516
1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione
CID 176582828

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one (CID 11215937) is (4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one is CCC(=O)N1C(=O)O[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one?
The InChIKey is BXYNHOZUYUPWRL-JQWIXIFHSA-N. The full InChI is InChI=1S/C21H14F17NO3/c1-2-11(40)39-10(8-9-6-4-3-5-7-9)12(42-13(39)41)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h3-7,10,12H,2,8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one?
(4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one has a molecular weight of 651.31 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-benzyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-propanoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11215937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).