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

C27H28F13NO5 — CID 11239404

IUPACethyl (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
SMILESCCOC(=O)[C@H](CC(=O)N1C(=O)O[C@H](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]1Cc1ccccc1)C(C)C
InChIInChI=1S/C27H28F13NO5/c1-4-45-20(43)16(14(2)3)13-19(42)41-17(12-15-8-6-5-7-9-15)18(46-21(41)44)10-11-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h5-9,14,16-18H,4,10-13H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyPJDRBAOBLCHXPO-FGTMMUONSA-N
MW693.50 g/mol
LogP7.69
Rot. Bonds14

About 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

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 (PubChem CID 11239404) has the molecular formula C27H28F13NO5 and a molecular weight of 693.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11239404
Molecular FormulaC27H28F13NO5
Molecular Weight693.50 g/mol
Exact Mass693.18
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](CC(=O)N1C(=O)O[C@H](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]1Cc1ccccc1)C(C)C
InChIInChI=1S/C27H28F13NO5/c1-4-45-20(43)16(14(2)3)13-19(42)41-17(12-15-8-6-5-7-9-15)18(46-21(41)44)10-11-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h5-9,14,16-18H,4,10-13H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyPJDRBAOBLCHXPO-FGTMMUONSA-N
XLogP7.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.50
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(4R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
CID 155884904
(4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
CID 121233789
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
CID 102292909
ethyl (3S)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,2-difluoro-3-methyl-4-oxobutanoate
CID 11024666
ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
CID 158350674
benzyl (3S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-oxo-3-propan-2-ylpentanoate
CID 10764752
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 16723233

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](CC(=O)N1C(=O)O[C@H](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]1Cc1ccccc1)C(C)C.
What is the InChIKey of 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?
The InChIKey is PJDRBAOBLCHXPO-FGTMMUONSA-N. The full InChI is InChI=1S/C27H28F13NO5/c1-4-45-20(43)16(14(2)3)13-19(42)41-17(12-15-8-6-5-7-9-15)18(46-21(41)44)10-11-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h5-9,14,16-18H,4,10-13H2,1-3H3/t16-,17+,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 693.50 g/mol, XLogP of 7.69, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11239404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).