(1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate

C13H18NO3+ — CID 3959855

IUPAC(1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate
SMILESC[NH+]1CCCC(OC(=O)C=Cc2ccco2)C1
InChIInChI=1S/C13H17NO3/c1-14-8-2-4-12(10-14)17-13(15)7-6-11-5-3-9-16-11/h3,5-7,9,12H,2,4,8,10H2,1H3/p+1
InChIKeyWULPVMDCYDKLDW-UHFFFAOYSA-O
MW236.29 g/mol
LogP0.51
Rot. Bonds3

About (1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate

(1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate (PubChem CID 3959855) has the molecular formula C13H18NO3+ and a molecular weight of 236.29 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate
PubChem CID3959855
Molecular FormulaC13H18NO3+
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name(1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate
SMILESC[NH+]1CCCC(OC(=O)C=Cc2ccco2)C1
InChIInChI=1S/C13H17NO3/c1-14-8-2-4-12(10-14)17-13(15)7-6-11-5-3-9-16-11/h3,5-7,9,12H,2,4,8,10H2,1H3/p+1
InChIKeyWULPVMDCYDKLDW-UHFFFAOYSA-O
XLogP0.51
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate 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

[(3S)-2-oxooxolan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2377146
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate
CID 71960480
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070
3-(furan-2-yl)-N-[2-[3-(furan-2-yl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 3824750
triethylplumbyl 3-(furan-2-yl)prop-2-enoate
CID 53421031
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 129419379
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
CID 59090942
CID 59090942
(E)-N-cyclopropyl-3-(furan-2-yl)prop-2-enamide
CID 963880
(2-formylphenyl) 3-(furan-2-yl)prop-2-enoate
CID 888865
3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 56972286

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate?
The IUPAC name of (1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate (CID 3959855) is (1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for (1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for (1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate is C[NH+]1CCCC(OC(=O)C=Cc2ccco2)C1.
What is the InChIKey of (1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate?
The InChIKey is WULPVMDCYDKLDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17NO3/c1-14-8-2-4-12(10-14)17-13(15)7-6-11-5-3-9-16-11/h3,5-7,9,12H,2,4,8,10H2,1H3/p+1.
What are the key properties of (1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate?
(1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate has a molecular weight of 236.29 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 3959855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).