methyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride

C14H21ClN2O2 — CID 45259419

IUPACmethyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](c1ccc(N)cc1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10;/h5-8,12-13,16H,2-4,9,15H2,1H3;1H/t12-,13-;/m0./s1
InChIKeyXPWWFCUVNUYPMZ-QNTKWALQSA-N
MW284.79 g/mol
LogP2.09
Rot. Bonds3

About methyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride

methyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride (PubChem CID 45259419) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is methyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
PubChem CID45259419
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Namemethyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](c1ccc(N)cc1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10;/h5-8,12-13,16H,2-4,9,15H2,1H3;1H/t12-,13-;/m0./s1
InChIKeyXPWWFCUVNUYPMZ-QNTKWALQSA-N
XLogP2.09
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methylphenidate
CID 4158
Anileridine
CID 8944
Focalin
CID 154100
Methylphenidate Hydrochloride
CID 9280
Dexmethylphenidate
CID 154101
4-Piperidinecarboxylic acid, 1-(2-(4-aminophenyl)ethyl)-4-phenyl-, ethyl ester, hydrochloride (1:2)
CID 197194
Alminoprofen
CID 2097
Ethylphenidate
CID 3080846
L-Threo-methylphenidate
CID 10657292
L-threo-Methylphenidate hydrochloride
CID 45259401
Methyl (R)-phenyl((S)-piperidin-2-yl)acetate
CID 3040629
(+/-)-threo-4-Methylmethylphenidate (hydrochloride)
CID 45259415

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride (CID 45259419) is methyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride is COC(=O)[C@@H](c1ccc(N)cc1)[C@@H]1CCCCN1.Cl.
What is the InChIKey of methyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The InChIKey is XPWWFCUVNUYPMZ-QNTKWALQSA-N. The full InChI is InChI=1S/C14H20N2O2.ClH/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10;/h5-8,12-13,16H,2-4,9,15H2,1H3;1H/t12-,13-;/m0./s1.
What are the key properties of methyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
methyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride has a molecular weight of 284.79 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-aminophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride is sourced from PubChem (CID 45259419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).