(3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione

C14H20N2O4 — CID 11747944

IUPAC(3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione
SMILESC=CC[C@@H]1C(=O)N(C(C)=O)[C@@H](C(C)C)C(=O)N1C(C)=O
InChIInChI=1S/C14H20N2O4/c1-6-7-11-13(19)16(10(5)18)12(8(2)3)14(20)15(11)9(4)17/h6,8,11-12H,1,7H2,2-5H3/t11-,12+/m1/s1
InChIKeyUEUZXYLUULLXKX-NEPJUHHUSA-N
MW280.32 g/mol
LogP0.72
Rot. Bonds3

About (3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione

(3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione (PubChem CID 11747944) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione
PubChem CID11747944
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione
SMILESC=CC[C@@H]1C(=O)N(C(C)=O)[C@@H](C(C)C)C(=O)N1C(C)=O
InChIInChI=1S/C14H20N2O4/c1-6-7-11-13(19)16(10(5)18)12(8(2)3)14(20)15(11)9(4)17/h6,8,11-12H,1,7H2,2-5H3/t11-,12+/m1/s1
InChIKeyUEUZXYLUULLXKX-NEPJUHHUSA-N
XLogP0.72
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione with MolForge

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Related Compounds

4-acetyl-1-tert-butyl-3-prop-2-enylpiperazin-2-one
CID 155151416
(3R,6R)-1-acetyl-3-deuterio-4-methyl-3,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 53467862
(1Z)-1-(1-acetyl-2-prop-2-enyl-2H-indol-3-ylidene)propan-2-one
CID 10753509
1,4-diacetyl-3,6-dibenzylpiperazine-2,5-dione
CID 4680633
2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid
CID 57254553
butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 90057870
1-acetyl-5-ethenylpyrrolidin-2-one
CID 19861403
1-methyl-3,4-bis(prop-2-enyl)pyrrolidine-2,5-dione
CID 155096687
(5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 56951615
1-(3-chloro-2-methylprop-2-enyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 106440619
(2S,5S)-5-methyl-1,2-bis(prop-2-enyl)pyrrolidin-3-one
CID 101173596
3-butan-2-yl-6-(2-methylpropyl)-1,4-bis(2,2,2-trifluoroacetyl)piperazine-2,5-dione
CID 550216

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione?
The IUPAC name of (3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione (CID 11747944) is (3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione?
The canonical SMILES for (3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione is C=CC[C@@H]1C(=O)N(C(C)=O)[C@@H](C(C)C)C(=O)N1C(C)=O.
What is the InChIKey of (3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione?
The InChIKey is UEUZXYLUULLXKX-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-6-7-11-13(19)16(10(5)18)12(8(2)3)14(20)15(11)9(4)17/h6,8,11-12H,1,7H2,2-5H3/t11-,12+/m1/s1.
What are the key properties of (3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione?
(3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione has a molecular weight of 280.32 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1,4-diacetyl-3-propan-2-yl-6-prop-2-enylpiperazine-2,5-dione is sourced from PubChem (CID 11747944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).