methyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate

C10H16N2O3 — CID 79888788

IUPACmethyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCN(C(C)=O)CC1
InChIInChI=1S/C10H16N2O3/c1-9(13)12-7-5-11(6-8-12)4-3-10(14)15-2/h3-4H,5-8H2,1-2H3
InChIKeyCGJHZJHZRYAKFX-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.16
Rot. Bonds2

About methyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate

methyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate (PubChem CID 79888788) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate
PubChem CID79888788
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Namemethyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCN(C(C)=O)CC1
InChIInChI=1S/C10H16N2O3/c1-9(13)12-7-5-11(6-8-12)4-3-10(14)15-2/h3-4H,5-8H2,1-2H3
InChIKeyCGJHZJHZRYAKFX-UHFFFAOYSA-N
XLogP-0.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate (CID 79888788) is methyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate is COC(=O)C=CN1CCN(C(C)=O)CC1.
What is the InChIKey of methyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate?
The InChIKey is CGJHZJHZRYAKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-9(13)12-7-5-11(6-8-12)4-3-10(14)15-2/h3-4H,5-8H2,1-2H3.
What are the key properties of methyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate?
methyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate has a molecular weight of 212.25 g/mol, XLogP of -0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetylpiperazin-1-yl)prop-2-enoate is sourced from PubChem (CID 79888788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).