(4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C56H65F3N4O12 — CID 159673994

IUPAC(4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC/C=C/C(=O)N1C(=O)OC[C@@H]1C(C)C.CC(C)[C@H]1COC(=O)N1C(=O)/C=C/c1ccccc1.CC/C=C/C(=O)N1C(=O)OC[C@@H]1C(C)C.C[C@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO3.C15H17NO3.C11H17NO3.C10H15NO3/c1-13-18(15-5-3-2-4-6-15)27-19(26)24(13)17(25)12-9-14-7-10-16(11-8-14)20(21,22)23;1-11(2)13-10-19-15(18)16(13)14(17)9-8-12-6-4-3-5-7-12;1-4-5-6-10(13)12-9(8(2)3)7-15-11(12)14;1-4-5-9(12)11-8(7(2)3)6-14-10(11)13/h2-13,18H,1H3;3-9,11,13H,10H2,1-2H3;5-6,8-9H,4,7H2,1-3H3;4-5,7-8H,6H2,1-3H3/b12-9+;9-8+;6-5+;5-4+/t13-,18+;13-;9-;8-/m0111/s1
InChIKeyMUJAXCXWBBTALA-ODDNGMJKSA-N
MW1043.15 g/mol
LogP11.05
Rot. Bonds11

About (4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 159673994) has the molecular formula C56H65F3N4O12 and a molecular weight of 1043.15 g/mol. Its IUPAC name is (4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID159673994
Molecular FormulaC56H65F3N4O12
Molecular Weight1043.15 g/mol
Exact Mass1042.46
IUPAC Name(4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC/C=C/C(=O)N1C(=O)OC[C@@H]1C(C)C.CC(C)[C@H]1COC(=O)N1C(=O)/C=C/c1ccccc1.CC/C=C/C(=O)N1C(=O)OC[C@@H]1C(C)C.C[C@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO3.C15H17NO3.C11H17NO3.C10H15NO3/c1-13-18(15-5-3-2-4-6-15)27-19(26)24(13)17(25)12-9-14-7-10-16(11-8-14)20(21,22)23;1-11(2)13-10-19-15(18)16(13)14(17)9-8-12-6-4-3-5-7-12;1-4-5-6-10(13)12-9(8(2)3)7-15-11(12)14;1-4-5-9(12)11-8(7(2)3)6-14-10(11)13/h2-13,18H,1H3;3-9,11,13H,10H2,1-2H3;5-6,8-9H,4,7H2,1-3H3;4-5,7-8H,6H2,1-3H3/b12-9+;9-8+;6-5+;5-4+/t13-,18+;13-;9-;8-/m0111/s1
InChIKeyMUJAXCXWBBTALA-ODDNGMJKSA-N
XLogP11.05
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.15
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 159673994) is (4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is C/C=C/C(=O)N1C(=O)OC[C@@H]1C(C)C.CC(C)[C@H]1COC(=O)N1C(=O)/C=C/c1ccccc1.CC/C=C/C(=O)N1C(=O)OC[C@@H]1C(C)C.C[C@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is MUJAXCXWBBTALA-ODDNGMJKSA-N. The full InChI is InChI=1S/C20H16F3NO3.C15H17NO3.C11H17NO3.C10H15NO3/c1-13-18(15-5-3-2-4-6-15)27-19(26)24(13)17(25)12-9-14-7-10-16(11-8-14)20(21,22)23;1-11(2)13-10-19-15(18)16(13)14(17)9-8-12-6-4-3-5-7-12;1-4-5-6-10(13)12-9(8(2)3)7-15-11(12)14;1-4-5-9(12)11-8(7(2)3)6-14-10(11)13/h2-13,18H,1H3;3-9,11,13H,10H2,1-2H3;5-6,8-9H,4,7H2,1-3H3;4-5,7-8H,6H2,1-3H3/b12-9+;9-8+;6-5+;5-4+/t13-,18+;13-;9-;8-/m0111/s1.
What are the key properties of (4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 1043.15 g/mol, XLogP of 11.05, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S,5S)-4-methyl-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 159673994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).