[(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate

C12H16N2O3 — CID 142041099

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)N1CCNC(=O)C1
InChIInChI=1S/C12H16N2O3/c1-3-5-10(4-2)9-17-12(16)14-7-6-13-11(15)8-14/h3-5H,1-2,6-9H2,(H,13,15)/b10-5+
InChIKeyMFKXYGXTNYMDOC-BJMVGYQFSA-N
MW236.27 g/mol
LogP0.85
Rot. Bonds4

About [(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate

[(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate (PubChem CID 142041099) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate
PubChem CID142041099
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)N1CCNC(=O)C1
InChIInChI=1S/C12H16N2O3/c1-3-5-10(4-2)9-17-12(16)14-7-6-13-11(15)8-14/h3-5H,1-2,6-9H2,(H,13,15)/b10-5+
InChIKeyMFKXYGXTNYMDOC-BJMVGYQFSA-N
XLogP0.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl 3-oxopiperazine-1-carboxylate
CID 164660429
4-prop-2-enoylpiperazin-2-one
CID 43616246
ethyl 3-oxo-1,4-diazepane-1-carboxylate
CID 62897975
[(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143741075
10-O,22-O,28-O-tris(prop-2-enyl) 4-O,16-O,34-O-tris(2,2,2-trichloroethyl) 6,12,18,24,30,36,44,53-octaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,45-tetradecazacyclotripentacontane-4,10,16,22,28,34-hexacarboxylate
CID 102017745
4-acetylpiperazin-2-one
CID 12744517
4-(2,2-dimethylbutanoyl)piperazin-2-one
CID 62848971
(3-methoxyphenyl)methyl 3-oxopiperazine-1-carboxylate
CID 167465187
6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracosane-1,4,13,16-tetracarboxylic acid
CID 100960085
2,2-dimethylhexan-3-yl 3-oxopiperazine-1-carboxylate
CID 169260496
[(2E)-2-ethenylpenta-2,4-dienyl] N-methylcarbamate
CID 142074520
4-[2-(azetidin-3-yloxy)acetyl]piperazin-2-one
CID 119681648

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate (CID 142041099) is [(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate is C=C/C=C(\C=C)COC(=O)N1CCNC(=O)C1.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate?
The InChIKey is MFKXYGXTNYMDOC-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-5-10(4-2)9-17-12(16)14-7-6-13-11(15)8-14/h3-5H,1-2,6-9H2,(H,13,15)/b10-5+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate?
[(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 142041099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).