methyl 4-piperidin-4-ylbenzoate;hydrochloride

C13H18ClNO2 — CID 42614593

IUPACmethyl 4-piperidin-4-ylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(C2CCNCC2)cc1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11;/h2-5,11,14H,6-9H2,1H3;1H
InChIKeyRBOHZKFJKGYRPA-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.36
Rot. Bonds2

About methyl 4-piperidin-4-ylbenzoate;hydrochloride

methyl 4-piperidin-4-ylbenzoate;hydrochloride (PubChem CID 42614593) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is methyl 4-piperidin-4-ylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-piperidin-4-ylbenzoate;hydrochloride
PubChem CID42614593
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Namemethyl 4-piperidin-4-ylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(C2CCNCC2)cc1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11;/h2-5,11,14H,6-9H2,1H3;1H
InChIKeyRBOHZKFJKGYRPA-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-piperidin-4-ylbenzoate;hydrochloride?
The IUPAC name of methyl 4-piperidin-4-ylbenzoate;hydrochloride (CID 42614593) is methyl 4-piperidin-4-ylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-piperidin-4-ylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-piperidin-4-ylbenzoate;hydrochloride is COC(=O)c1ccc(C2CCNCC2)cc1.Cl.
What is the InChIKey of methyl 4-piperidin-4-ylbenzoate;hydrochloride?
The InChIKey is RBOHZKFJKGYRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11;/h2-5,11,14H,6-9H2,1H3;1H.
What are the key properties of methyl 4-piperidin-4-ylbenzoate;hydrochloride?
methyl 4-piperidin-4-ylbenzoate;hydrochloride has a molecular weight of 255.74 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-piperidin-4-ylbenzoate;hydrochloride is sourced from PubChem (CID 42614593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).