methyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride

C14H20ClNO3 — CID 45259402

IUPACmethyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](c1cccc(O)c1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-18-14(17)13(12-7-2-3-8-15-12)10-5-4-6-11(16)9-10;/h4-6,9,12-13,15-16H,2-3,7-8H2,1H3;1H/t12-,13-;/m0./s1
InChIKeyAFJCRHDZBGJFBV-QNTKWALQSA-N
MW285.77 g/mol
LogP2.21
Rot. Bonds3

About methyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride

methyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride (PubChem CID 45259402) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is methyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
PubChem CID45259402
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Namemethyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](c1cccc(O)c1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-18-14(17)13(12-7-2-3-8-15-12)10-5-4-6-11(16)9-10;/h4-6,9,12-13,15-16H,2-3,7-8H2,1H3;1H/t12-,13-;/m0./s1
InChIKeyAFJCRHDZBGJFBV-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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride (CID 45259402) is methyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride is COC(=O)[C@@H](c1cccc(O)c1)[C@@H]1CCCCN1.Cl.
What is the InChIKey of methyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
The InChIKey is AFJCRHDZBGJFBV-QNTKWALQSA-N. The full InChI is InChI=1S/C14H19NO3.ClH/c1-18-14(17)13(12-7-2-3-8-15-12)10-5-4-6-11(16)9-10;/h4-6,9,12-13,15-16H,2-3,7-8H2,1H3;1H/t12-,13-;/m0./s1.
What are the key properties of methyl (2S)-2-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride?
methyl (2S)-2-(3-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-(3-hydroxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride is sourced from PubChem (CID 45259402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).