(4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one

C60H57F3N4O12 — CID 159011376

IUPAC(4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
SMILESC/C=C(\C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.C=CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.C=CC(=O)N1C(=O)OC[C@@H]1c1ccccc1.O=C(/C=C/c1cccc(C(F)(F)F)c1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H16F3NO3.C15H17NO3.C13H13NO3.C12H11NO3/c21-20(22,23)16-8-4-7-15(11-16)9-10-18(25)24-17(13-27-19(24)26)12-14-5-2-1-3-6-14;1-3-11(2)14(17)16-13(10-19-15(16)18)9-12-7-5-4-6-8-12;1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10;1-2-11(14)13-10(8-16-12(13)15)9-6-4-3-5-7-9/h1-11,17H,12-13H2;3-8,13H,9-10H2,1-2H3;2-7,11H,1,8-9H2;2-7,10H,1,8H2/b10-9+;11-3+;;/t17-;13-;11-;10-/m0001/s1
InChIKeyJSNLHKLCUQEKIC-KSXWMLTOSA-N
MW1083.13 g/mol
LogP10.51
Rot. Bonds12

About (4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one (PubChem CID 159011376) has the molecular formula C60H57F3N4O12 and a molecular weight of 1083.13 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
PubChem CID159011376
Molecular FormulaC60H57F3N4O12
Molecular Weight1083.13 g/mol
Exact Mass1082.39
IUPAC Name(4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
SMILESC/C=C(\C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.C=CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.C=CC(=O)N1C(=O)OC[C@@H]1c1ccccc1.O=C(/C=C/c1cccc(C(F)(F)F)c1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H16F3NO3.C15H17NO3.C13H13NO3.C12H11NO3/c21-20(22,23)16-8-4-7-15(11-16)9-10-18(25)24-17(13-27-19(24)26)12-14-5-2-1-3-6-14;1-3-11(2)14(17)16-13(10-19-15(16)18)9-12-7-5-4-6-8-12;1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10;1-2-11(14)13-10(8-16-12(13)15)9-6-4-3-5-7-9/h1-11,17H,12-13H2;3-8,13H,9-10H2,1-2H3;2-7,11H,1,8-9H2;2-7,10H,1,8H2/b10-9+;11-3+;;/t17-;13-;11-;10-/m0001/s1
InChIKeyJSNLHKLCUQEKIC-KSXWMLTOSA-N
XLogP10.51
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.13
LogP ≤ 510.51
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)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one (CID 159011376) is (4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one is C/C=C(\C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.C=CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.C=CC(=O)N1C(=O)OC[C@@H]1c1ccccc1.O=C(/C=C/c1cccc(C(F)(F)F)c1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one?
The InChIKey is JSNLHKLCUQEKIC-KSXWMLTOSA-N. The full InChI is InChI=1S/C20H16F3NO3.C15H17NO3.C13H13NO3.C12H11NO3/c21-20(22,23)16-8-4-7-15(11-16)9-10-18(25)24-17(13-27-19(24)26)12-14-5-2-1-3-6-14;1-3-11(2)14(17)16-13(10-19-15(16)18)9-12-7-5-4-6-8-12;1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10;1-2-11(14)13-10(8-16-12(13)15)9-6-4-3-5-7-9/h1-11,17H,12-13H2;3-8,13H,9-10H2,1-2H3;2-7,11H,1,8-9H2;2-7,10H,1,8H2/b10-9+;11-3+;;/t17-;13-;11-;10-/m0001/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one has a molecular weight of 1083.13 g/mol, XLogP of 10.51, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 159011376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).