methyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride

C9H16ClNO2 — CID 170983073

IUPACmethyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride
SMILESCOC(=O)C=C1CCNCC1C.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-7-6-10-4-3-8(7)5-9(11)12-2;/h5,7,10H,3-4,6H2,1-2H3;1H
InChIKeyTXTLCUIVXRRDHO-UHFFFAOYSA-N
MW205.68 g/mol
LogP1.14
Rot. Bonds1

About methyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride

methyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride (PubChem CID 170983073) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is methyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride
PubChem CID170983073
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Namemethyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride
SMILESCOC(=O)C=C1CCNCC1C.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-7-6-10-4-3-8(7)5-9(11)12-2;/h5,7,10H,3-4,6H2,1-2H3;1H
InChIKeyTXTLCUIVXRRDHO-UHFFFAOYSA-N
XLogP1.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride?
The IUPAC name of methyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride (CID 170983073) is methyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride?
The canonical SMILES for methyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride is COC(=O)C=C1CCNCC1C.Cl.
What is the InChIKey of methyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride?
The InChIKey is TXTLCUIVXRRDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-7-6-10-4-3-8(7)5-9(11)12-2;/h5,7,10H,3-4,6H2,1-2H3;1H.
What are the key properties of methyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride?
methyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride has a molecular weight of 205.68 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylpiperidin-4-ylidene)acetate;hydrochloride is sourced from PubChem (CID 170983073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).