methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride

C9H16ClNO2 — CID 66885082

IUPACmethyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/C1CCCNC1.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-12-9(11)5-4-8-3-2-6-10-7-8;/h4-5,8,10H,2-3,6-7H2,1H3;1H/b5-4+;
InChIKeyIQOVSVWVGHLUAD-FXRZFVDSSA-N
MW205.68 g/mol
LogP1.14
Rot. Bonds2

About methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride

methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride (PubChem CID 66885082) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride
PubChem CID66885082
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Namemethyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/C1CCCNC1.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-12-9(11)5-4-8-3-2-6-10-7-8;/h4-5,8,10H,2-3,6-7H2,1H3;1H/b5-4+;
InChIKeyIQOVSVWVGHLUAD-FXRZFVDSSA-N
XLogP1.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride?
The IUPAC name of methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride (CID 66885082) is methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride?
The canonical SMILES for methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride is COC(=O)/C=C/C1CCCNC1.Cl.
What is the InChIKey of methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride?
The InChIKey is IQOVSVWVGHLUAD-FXRZFVDSSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-12-9(11)5-4-8-3-2-6-10-7-8;/h4-5,8,10H,2-3,6-7H2,1H3;1H/b5-4+;.
What are the key properties of methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride?
methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride has a molecular weight of 205.68 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-piperidin-3-ylprop-2-enoate;hydrochloride is sourced from PubChem (CID 66885082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).