ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate

C10H19NO2 — CID 59130933

IUPACethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate
SMILES[CH2-][NH+]1CCC(CC(=O)OCC)CC1
InChIInChI=1S/C10H19NO2/c1-3-13-10(12)8-9-4-6-11(2)7-5-9/h9,11H,2-8H2,1H3
InChIKeyMAMYAYSTLSEIBB-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.03
Rot. Bonds3

About ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate

ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate (PubChem CID 59130933) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate
PubChem CID59130933
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate
SMILES[CH2-][NH+]1CCC(CC(=O)OCC)CC1
InChIInChI=1S/C10H19NO2/c1-3-13-10(12)8-9-4-6-11(2)7-5-9/h9,11H,2-8H2,1H3
InChIKeyMAMYAYSTLSEIBB-UHFFFAOYSA-N
XLogP0.03
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
ethyl 2-(4-bromocyclohexyl)acetate
CID 54545940
ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
CID 58358703
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131
ethyl 2-(azocan-5-yl)acetate
CID 123423074
ethyl 2-(1-iodopiperidin-4-yl)acetate
CID 122597467
methyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143987210
ethyl 2-[4-[methyl(propanoyl)amino]cyclohexyl]acetate
CID 121438943
ethyl 2-(4-prop-2-enylcyclohexyl)acetate
CID 89472943
ethyl 2-[4-[bis(2-hydroxyethyl)amino]cyclohexyl]acetate
CID 12636193
ethyl 2-[4-(cyclopropanecarbonylamino)cyclohexyl]acetate
CID 121439164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate?
The IUPAC name of ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate (CID 59130933) is ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate.
What is the SMILES notation for ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate?
The canonical SMILES for ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate is [CH2-][NH+]1CCC(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate?
The InChIKey is MAMYAYSTLSEIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-13-10(12)8-9-4-6-11(2)7-5-9/h9,11H,2-8H2,1H3.
What are the key properties of ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate?
ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate has a molecular weight of 185.27 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate is sourced from PubChem (CID 59130933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).