butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate

C15H25N3O4 — CID 54818408

IUPACbutyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate
SMILESC=CCNCC(=O)N1CCNC(=O)C1CC(=O)OCCCC
InChIInChI=1S/C15H25N3O4/c1-3-5-9-22-14(20)10-12-15(21)17-7-8-18(12)13(19)11-16-6-4-2/h4,12,16H,2-3,5-11H2,1H3,(H,17,21)
InChIKeyWUEJPXBHORUCCU-UHFFFAOYSA-N
MW311.38 g/mol
LogP-0.18
Rot. Bonds9

About butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate

butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate (PubChem CID 54818408) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate
PubChem CID54818408
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Namebutyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate
SMILESC=CCNCC(=O)N1CCNC(=O)C1CC(=O)OCCCC
InChIInChI=1S/C15H25N3O4/c1-3-5-9-22-14(20)10-12-15(21)17-7-8-18(12)13(19)11-16-6-4-2/h4,12,16H,2-3,5-11H2,1H3,(H,17,21)
InChIKeyWUEJPXBHORUCCU-UHFFFAOYSA-N
XLogP-0.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate with MolForge

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Related Compounds

Ethyl 2-(3-oxopiperazin-2-yl)acetate
CID 544550
Tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 4935497
Tert-butyl 3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carboxylate
CID 3161315
Ethyl 2-(3,6-dioxopiperazin-2-yl)acetate
CID 355561
Methyl 2-(3-oxo-1-propanoylpiperazin-2-yl)acetate
CID 2959122
2-Methoxyethyl 2-(3-oxo-2-piperazinyl)acetate
CID 4779116
Ethyl [1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate
CID 70702346
Ethyl (5-methyl-3-oxopiperazin-2-yl)acetate
CID 74889538
methyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate
CID 946789
2,5-Diketopiperazin-3,6-diessigsaurediathylester
CID 129642751
Ethyl 2-[4-(2-fluoroethyl)-3-oxopiperazin-2-yl]acetate
CID 110283306
Butyl 2-(3-oxopiperazin-2-yl)acetate
CID 3308359

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate?
The IUPAC name of butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate (CID 54818408) is butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate is C=CCNCC(=O)N1CCNC(=O)C1CC(=O)OCCCC.
What is the InChIKey of butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate?
The InChIKey is WUEJPXBHORUCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-3-5-9-22-14(20)10-12-15(21)17-7-8-18(12)13(19)11-16-6-4-2/h4,12,16H,2-3,5-11H2,1H3,(H,17,21).
What are the key properties of butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate?
butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate has a molecular weight of 311.38 g/mol, XLogP of -0.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate is sourced from PubChem (CID 54818408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).