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

C15H25N3O4 — CID 54818437

IUPAC2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate
SMILESC=CCNCC(=O)N1CCNC(=O)C1CC(=O)OCC(C)C
InChIInChI=1S/C15H25N3O4/c1-4-5-16-9-13(19)18-7-6-17-15(21)12(18)8-14(20)22-10-11(2)3/h4,11-12,16H,1,5-10H2,2-3H3,(H,17,21)
InChIKeyYBPOPQHIXMZPPD-UHFFFAOYSA-N
MW311.38 g/mol
LogP-0.32
Rot. Bonds8

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

2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate (PubChem CID 54818437) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate
PubChem CID54818437
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate
SMILESC=CCNCC(=O)N1CCNC(=O)C1CC(=O)OCC(C)C
InChIInChI=1S/C15H25N3O4/c1-4-5-16-9-13(19)18-7-6-17-15(21)12(18)8-14(20)22-10-11(2)3/h4,11-12,16H,1,5-10H2,2-3H3,(H,17,21)
InChIKeyYBPOPQHIXMZPPD-UHFFFAOYSA-N
XLogP-0.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 5-0.32
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'}

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Related Compounds

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
3-methylbutyl 2-[(2S)-3-oxopiperazin-2-yl]acetate
CID 42579294
2,5-Diketopiperazin-3,6-diessigsaurediathylester
CID 129642751
2-Methylpropyl [1-(cyclopropylcarbonyl)-3-oxopiperazin-2-yl]acetate
CID 16958170
Ethyl 3-[3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]propanoate
CID 19602763
Boc-Asp-N(allyl)bAla-OEt
CID 53998069
ethyl 3-[(3S)-3-(2-methoxy-2-oxoethyl)-2-oxopiperazin-1-yl]propanoate
CID 54387922
Ethyl 2-[4-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetate
CID 57632822
Ethyl 2-(1-methyl-3-oxopiperazin-2-yl)acetate
CID 59715875
Ethyl 2-(3-oxo-4-propylpiperazin-2-yl)acetate
CID 70915114
Methyl 2-(3,6-dioxo-5-propan-2-ylpiperazin-2-yl)acetate
CID 71020448

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate (CID 54818437) is 2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate is C=CCNCC(=O)N1CCNC(=O)C1CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate?
The InChIKey is YBPOPQHIXMZPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-4-5-16-9-13(19)18-7-6-17-15(21)12(18)8-14(20)22-10-11(2)3/h4,11-12,16H,1,5-10H2,2-3H3,(H,17,21).
What are the key properties of 2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate?
2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate has a molecular weight of 311.38 g/mol, XLogP of -0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate is sourced from PubChem (CID 54818437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).