methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride

C14H18Cl3NO2 — CID 10088530

IUPACmethyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C14H17Cl2NO2.ClH/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9;/h5-6,8,12-13,17H,2-4,7H2,1H3;1H/t12-,13-;/m0./s1
InChIKeyDJQISAOWJXQDPU-QNTKWALQSA-N
MW338.66 g/mol
LogP3.81
Rot. Bonds3

About methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride

methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride (PubChem CID 10088530) has the molecular formula C14H18Cl3NO2 and a molecular weight of 338.66 g/mol. Its IUPAC name is methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
PubChem CID10088530
Molecular FormulaC14H18Cl3NO2
Molecular Weight338.66 g/mol
Exact Mass337.04
IUPAC Namemethyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C14H17Cl2NO2.ClH/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9;/h5-6,8,12-13,17H,2-4,7H2,1H3;1H/t12-,13-;/m0./s1
InChIKeyDJQISAOWJXQDPU-QNTKWALQSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.66
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methylphenidate
CID 4158
Focalin
CID 154100
Methylphenidate Hydrochloride
CID 9280
Dexmethylphenidate
CID 154101
3,4-Dichloromethylphenidate
CID 44296390
L-Threo-methylphenidate
CID 10657292
L-threo-Methylphenidate hydrochloride
CID 45259401
3-(3,4-Dichloro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 21959124
Methyl (R)-phenyl((S)-piperidin-2-yl)acetate
CID 3040629
Methyl alpha-(3,4-dichlorophenyl)-2-piperidineacetate
CID 44418862
(+/-)-threo-3'',4''-Dichloromethylphenidate amide
CID 52941144
(+/-)-threo-3'',4''-Dichlororitalinol methyl ether
CID 52942344

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride (CID 10088530) is methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride is COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCN1.Cl.
What is the InChIKey of methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The InChIKey is DJQISAOWJXQDPU-QNTKWALQSA-N. The full InChI is InChI=1S/C14H17Cl2NO2.ClH/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9;/h5-6,8,12-13,17H,2-4,7H2,1H3;1H/t12-,13-;/m0./s1.
What are the key properties of methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride has a molecular weight of 338.66 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride is sourced from PubChem (CID 10088530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).