1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate

C10H19N2O2+ — CID 23504395

IUPAC1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)[N+]1(C)CCNCC1
InChIInChI=1S/C10H19N2O2/c1-4-10(13)14-9(2)12(3)7-5-11-6-8-12/h4,9,11H,1,5-8H2,2-3H3/q+1
InChIKeyKAGOXDFDVIAMGK-UHFFFAOYSA-N
MW199.27 g/mol
LogP0.11
Rot. Bonds3

About 1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate

1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate (PubChem CID 23504395) has the molecular formula C10H19N2O2+ and a molecular weight of 199.27 g/mol. Its IUPAC name is 1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Name1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate
PubChem CID23504395
Molecular FormulaC10H19N2O2+
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Name1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)[N+]1(C)CCNCC1
InChIInChI=1S/C10H19N2O2/c1-4-10(13)14-9(2)12(3)7-5-11-6-8-12/h4,9,11H,1,5-8H2,2-3H3/q+1
InChIKeyKAGOXDFDVIAMGK-UHFFFAOYSA-N
XLogP0.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
1-morpholin-2-ylethyl prop-2-enoate
CID 22556289
N,N-dimethylmethanamine;1-iodoethyl prop-2-enoate
CID 87224963
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
1-dimethylarsanylethyl prop-2-enoate
CID 87979584
3,4-dimethylpent-3-en-2-yl prop-2-enoate
CID 175606841
2-(4-methylmorpholin-4-ium-4-yl)propyl prop-2-enoate
CID 142630567
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
1-silylprop-2-enyl prop-2-enoate
CID 173000207
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
3-ethenoxybutan-2-yl prop-2-enoate
CID 141368584
1-carbonochloridoyloxyethyl prop-2-enoate
CID 56990003

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate?
The IUPAC name of 1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate (CID 23504395) is 1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate.
What is the SMILES notation for 1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate?
The canonical SMILES for 1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate is C=CC(=O)OC(C)[N+]1(C)CCNCC1.
What is the InChIKey of 1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate?
The InChIKey is KAGOXDFDVIAMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2O2/c1-4-10(13)14-9(2)12(3)7-5-11-6-8-12/h4,9,11H,1,5-8H2,2-3H3/q+1.
What are the key properties of 1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate?
1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate has a molecular weight of 199.27 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperazin-1-ium-1-yl)ethyl prop-2-enoate is sourced from PubChem (CID 23504395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).