ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride

C15H22ClNO3 — CID 56830939

IUPACethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(OCC2CCCNC2)cc1.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-2-18-15(17)13-5-7-14(8-6-13)19-11-12-4-3-9-16-10-12;/h5-8,12,16H,2-4,9-11H2,1H3;1H
InChIKeyPBUOZVUMMTXGPY-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.66
Rot. Bonds5

About ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride

ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride (PubChem CID 56830939) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride
PubChem CID56830939
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Nameethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(OCC2CCCNC2)cc1.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-2-18-15(17)13-5-7-14(8-6-13)19-11-12-4-3-9-16-10-12;/h5-8,12,16H,2-4,9-11H2,1H3;1H
InChIKeyPBUOZVUMMTXGPY-UHFFFAOYSA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(piperidin-3-ylmethoxy)benzoate
CID 24902373
ethyl 2-(piperidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830906
ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
(3R)-3-[(4-propoxyphenoxy)methyl]piperidine
CID 86322824
ethyl 4-(morpholin-2-ylmethoxy)benzoate
CID 19983185
(4-methylpiperidin-1-yl)-[4-[[(3R)-piperidin-3-yl]methoxy]phenyl]methanone
CID 95169844
(3S)-3-[(4-fluorophenoxy)methyl]piperidine
CID 42427122
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
piperidin-3-ylmethyl benzoate
CID 53409803
2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone
CID 170861087
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
(3S)-3-(phenoxymethyl)piperidine
CID 26190643

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride?
The IUPAC name of ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride (CID 56830939) is ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride?
The canonical SMILES for ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride is CCOC(=O)c1ccc(OCC2CCCNC2)cc1.Cl.
What is the InChIKey of ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride?
The InChIKey is PBUOZVUMMTXGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.ClH/c1-2-18-15(17)13-5-7-14(8-6-13)19-11-12-4-3-9-16-10-12;/h5-8,12,16H,2-4,9-11H2,1H3;1H.
What are the key properties of ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride?
ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride is sourced from PubChem (CID 56830939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).