tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate

C19H24N2O4 — CID 58767416

IUPACtert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate
SMILESC/C=C1\C(=O)N(Cc2ccccc2)[C@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24N2O4/c1-6-15-17(23)20(12-14-10-8-7-9-11-14)13(2)16(22)21(15)18(24)25-19(3,4)5/h6-11,13H,12H2,1-5H3/b15-6+/t13-/m1/s1
InChIKeyKDKFJOKCLSZOBP-WXYNBALXSA-N
MW344.41 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate

tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate (PubChem CID 58767416) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate
PubChem CID58767416
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nametert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate
SMILESC/C=C1\C(=O)N(Cc2ccccc2)[C@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24N2O4/c1-6-15-17(23)20(12-14-10-8-7-9-11-14)13(2)16(22)21(15)18(24)25-19(3,4)5/h6-11,13H,12H2,1-5H3/b15-6+/t13-/m1/s1
InChIKeyKDKFJOKCLSZOBP-WXYNBALXSA-N
XLogP3.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
(3E)-1-benzyl-3-ethylidene-4-fluoroazetidin-2-one
CID 10081669
tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate
CID 154717627
tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate
CID 71742036
tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 175695543
3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 16741278
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
1-benzyl-4-methyl-3-methylideneazetidin-2-one
CID 12680777
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317
tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate
CID 56505140

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate (CID 58767416) is tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate is C/C=C1\C(=O)N(Cc2ccccc2)[C@H](C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate?
The InChIKey is KDKFJOKCLSZOBP-WXYNBALXSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-6-15-17(23)20(12-14-10-8-7-9-11-14)13(2)16(22)21(15)18(24)25-19(3,4)5/h6-11,13H,12H2,1-5H3/b15-6+/t13-/m1/s1.
What are the key properties of tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate?
tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,5R)-4-benzyl-2-ethylidene-5-methyl-3,6-dioxopiperazine-1-carboxylate is sourced from PubChem (CID 58767416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).