methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate

C13H23N3O3 — CID 113219649

IUPACmethyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate
SMILESC=CCNC(=O)CN1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C13H23N3O3/c1-3-5-14-12(17)11-16-9-7-15(8-10-16)6-4-13(18)19-2/h3H,1,4-11H2,2H3,(H,14,17)
InChIKeyMDGBMXWDVJIMPN-UHFFFAOYSA-N
MW269.34 g/mol
LogP-0.53
Rot. Bonds7

About methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate

methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate (PubChem CID 113219649) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate
PubChem CID113219649
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Namemethyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate
SMILESC=CCNC(=O)CN1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C13H23N3O3/c1-3-5-14-12(17)11-16-9-7-15(8-10-16)6-4-13(18)19-2/h3H,1,4-11H2,2H3,(H,14,17)
InChIKeyMDGBMXWDVJIMPN-UHFFFAOYSA-N
XLogP-0.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate (CID 113219649) is methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate is C=CCNC(=O)CN1CCN(CCC(=O)OC)CC1.
What is the InChIKey of methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate?
The InChIKey is MDGBMXWDVJIMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-3-5-14-12(17)11-16-9-7-15(8-10-16)6-4-13(18)19-2/h3H,1,4-11H2,2H3,(H,14,17).
What are the key properties of methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate?
methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate has a molecular weight of 269.34 g/mol, XLogP of -0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 113219649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).