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

C14H20ClNO3 — CID 45259413

IUPACmethyl (2S)-2-(4-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](c1ccc(O)cc1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-18-14(17)13(12-4-2-3-9-15-12)10-5-7-11(16)8-6-10;/h5-8,12-13,15-16H,2-4,9H2,1H3;1H/t12-,13-;/m0./s1
InChIKeyITNNNFRYNDPWSM-QNTKWALQSA-N
MW285.77 g/mol
LogP2.21
Rot. Bonds3

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

methyl (2S)-2-(4-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride (PubChem CID 45259413) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is methyl (2S)-2-(4-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-(4-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
PubChem CID45259413
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Namemethyl (2S)-2-(4-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](c1ccc(O)cc1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-18-14(17)13(12-4-2-3-9-15-12)10-5-7-11(16)8-6-10;/h5-8,12-13,15-16H,2-4,9H2,1H3;1H/t12-,13-;/m0./s1
InChIKeyITNNNFRYNDPWSM-QNTKWALQSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl tyrosinate hydrochloride
CID 76956
Surinamine
CID 68309
Methyl DL-tyrosinate hydrochloride
CID 11160608
Deesterified lactam
CID 12858703
(R)-(4-Methoxy-phenyl)-(R)-piperidin-2-yl-acetic acid methyl ester
CID 10587632
methyl (3S,5R)-3-(4-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46877979
(S)-(4-Hydroxy-phenyl)-(S)-piperidin-2-yl-acetic acid methyl ester
CID 10332290
methyl (2R)-2-(4-hydroxyphenyl)-2-[(2R)-piperidin-2-yl]acetate
CID 3045249
methyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 45259402
methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 45263989
(R)-methyl 2-(3-hydroxyphenyl)-2-((R)-piperidin-2-yl)acetate
CID 52947664
(S)-(4-Methoxy-phenyl)-(S)-piperidin-2-yl-acetic acid methyl ester; hydrochloride
CID 10659215

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-(4-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride (CID 45259413) is methyl (2S)-2-(4-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-(4-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-(4-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride is COC(=O)[C@@H](c1ccc(O)cc1)[C@@H]1CCCCN1.Cl.
What is the InChIKey of methyl (2S)-2-(4-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The InChIKey is ITNNNFRYNDPWSM-QNTKWALQSA-N. The full InChI is InChI=1S/C14H19NO3.ClH/c1-18-14(17)13(12-4-2-3-9-15-12)10-5-7-11(16)8-6-10;/h5-8,12-13,15-16H,2-4,9H2,1H3;1H/t12-,13-;/m0./s1.
What are the key properties of methyl (2S)-2-(4-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
methyl (2S)-2-(4-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 2.21, 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-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride is sourced from PubChem (CID 45259413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).