(3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione

C16H18N2O3 — CID 139583352

IUPAC(3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione
SMILESC[C@H](/C=c1\c(=O)[nH]/c(=C\c2ccccc2)c(=O)n1C)CO
InChIInChI=1S/C16H18N2O3/c1-11(10-19)8-14-15(20)17-13(16(21)18(14)2)9-12-6-4-3-5-7-12/h3-9,11,19H,10H2,1-2H3,(H,17,20)/b13-9-,14-8+/t11-/m1/s1
InChIKeyVWEPGJDDPVOMNE-LUDVBUKFSA-N
MW286.33 g/mol
LogP-0.69
Rot. Bonds3

About (3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione

(3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione (PubChem CID 139583352) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione
PubChem CID139583352
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione
SMILESC[C@H](/C=c1\c(=O)[nH]/c(=C\c2ccccc2)c(=O)n1C)CO
InChIInChI=1S/C16H18N2O3/c1-11(10-19)8-14-15(20)17-13(16(21)18(14)2)9-12-6-4-3-5-7-12/h3-9,11,19H,10H2,1-2H3,(H,17,20)/b13-9-,14-8+/t11-/m1/s1
InChIKeyVWEPGJDDPVOMNE-LUDVBUKFSA-N
XLogP-0.69
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione?
The IUPAC name of (3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione (CID 139583352) is (3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione.
What is the SMILES notation for (3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione?
The canonical SMILES for (3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione is C[C@H](/C=c1\c(=O)[nH]/c(=C\c2ccccc2)c(=O)n1C)CO.
What is the InChIKey of (3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione?
The InChIKey is VWEPGJDDPVOMNE-LUDVBUKFSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(10-19)8-14-15(20)17-13(16(21)18(14)2)9-12-6-4-3-5-7-12/h3-9,11,19H,10H2,1-2H3,(H,17,20)/b13-9-,14-8+/t11-/m1/s1.
What are the key properties of (3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione?
(3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione has a molecular weight of 286.33 g/mol, XLogP of -0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-3-benzylidene-6-[(2R)-3-hydroxy-2-methylpropylidene]-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 139583352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).