diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride

C19H28ClNO5 — CID 21436300

IUPACdiethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride
SMILESCCOC(=O)C1(C(=O)OCC)CCCNC1Cc1ccc(OC)cc1.Cl
InChIInChI=1S/C19H27NO5.ClH/c1-4-24-17(21)19(18(22)25-5-2)11-6-12-20-16(19)13-14-7-9-15(23-3)10-8-14;/h7-10,16,20H,4-6,11-13H2,1-3H3;1H
InChIKeyABDLPRLXSKSXNI-UHFFFAOYSA-N
MW385.89 g/mol
LogP2.52
Rot. Bonds7

About diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride

diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride (PubChem CID 21436300) has the molecular formula C19H28ClNO5 and a molecular weight of 385.89 g/mol. Its IUPAC name is diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namediethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride
PubChem CID21436300
Molecular FormulaC19H28ClNO5
Molecular Weight385.89 g/mol
Exact Mass385.17
IUPAC Namediethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride
SMILESCCOC(=O)C1(C(=O)OCC)CCCNC1Cc1ccc(OC)cc1.Cl
InChIInChI=1S/C19H27NO5.ClH/c1-4-24-17(21)19(18(22)25-5-2)11-6-12-20-16(19)13-14-7-9-15(23-3)10-8-14;/h7-10,16,20H,4-6,11-13H2,1-3H3;1H
InChIKeyABDLPRLXSKSXNI-UHFFFAOYSA-N
XLogP2.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-benzylpiperidine-3,3-dicarboxylate
CID 21436196
2-[(4-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-one;hydrochloride
CID 21448625
diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate
CID 101202202
diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate
CID 101202224
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 69475295
ethyl 1-amino-3-(4-methoxyphenoxy)cyclopentane-1-carboxylate
CID 79649236
3-[2-[(4-methoxyphenyl)methyl]piperidin-3-yl]pentan-3-ol
CID 21436176
ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
ethyl 2-(4-methoxyphenyl)oxane-2-carboxylate
CID 142504241
ethyl 2-[(3-methoxyphenyl)methyl]piperidine-2-carboxylate;hydrochloride
CID 112758018
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119692035
N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119262908

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride?
The IUPAC name of diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride (CID 21436300) is diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride.
What is the SMILES notation for diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride?
The canonical SMILES for diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride is CCOC(=O)C1(C(=O)OCC)CCCNC1Cc1ccc(OC)cc1.Cl.
What is the InChIKey of diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride?
The InChIKey is ABDLPRLXSKSXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5.ClH/c1-4-24-17(21)19(18(22)25-5-2)11-6-12-20-16(19)13-14-7-9-15(23-3)10-8-14;/h7-10,16,20H,4-6,11-13H2,1-3H3;1H.
What are the key properties of diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride?
diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride has a molecular weight of 385.89 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 21436300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).