piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride

C20H26ClNO4S — CID 157100174

IUPACpiperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride
SMILESCl.O=C(OCC1CCNCC1)[C@](O)(c1ccccc1)c1cccc(O)c1.S
InChIInChI=1S/C20H23NO4.ClH.H2S/c22-18-8-4-7-17(13-18)20(24,16-5-2-1-3-6-16)19(23)25-14-15-9-11-21-12-10-15;;/h1-8,13,15,21-22,24H,9-12,14H2;1H;1H2/t20-;;/m0../s1
InChIKeyFEDHORGPQLPOPQ-FJSYBICCSA-N
MW411.95 g/mol
LogP2.71
Rot. Bonds5

About piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride

piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride (PubChem CID 157100174) has the molecular formula C20H26ClNO4S and a molecular weight of 411.95 g/mol. Its IUPAC name is piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride.

Molecular Properties

Compound Namepiperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride
PubChem CID157100174
Molecular FormulaC20H26ClNO4S
Molecular Weight411.95 g/mol
Exact Mass411.13
IUPAC Namepiperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride
SMILESCl.O=C(OCC1CCNCC1)[C@](O)(c1ccccc1)c1cccc(O)c1.S
InChIInChI=1S/C20H23NO4.ClH.H2S/c22-18-8-4-7-17(13-18)20(24,16-5-2-1-3-6-16)19(23)25-14-15-9-11-21-12-10-15;;/h1-8,13,15,21-22,24H,9-12,14H2;1H;1H2/t20-;;/m0../s1
InChIKeyFEDHORGPQLPOPQ-FJSYBICCSA-N
XLogP2.71
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.95
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
2-hydroxy-2,2-diphenyl-N-(piperidin-4-ylmethyl)acetamide
CID 10403987
[1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 167055124
3-(2-hydroxy-1-piperidin-4-ylpropan-2-yl)phenol
CID 105496580
4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid
CID 71093394
tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate
CID 122461753
2-piperidin-4-ylpropan-2-yl 2-hydroxy-2,2-diphenylacetate
CID 155076034
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 122488304
(1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 122461706
(3-piperidin-4-yl-2-pyrazin-2-ylpropyl) 2-hydroxy-2,2-diphenylacetate
CID 69370169
1-piperidin-4-ylethyl 2-hydroxy-2,2-diphenylacetate
CID 67195129
3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 68553182

Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride?
The IUPAC name of piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride (CID 157100174) is piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride.
What is the SMILES notation for piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride?
The canonical SMILES for piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride is Cl.O=C(OCC1CCNCC1)[C@](O)(c1ccccc1)c1cccc(O)c1.S.
What is the InChIKey of piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride?
The InChIKey is FEDHORGPQLPOPQ-FJSYBICCSA-N. The full InChI is InChI=1S/C20H23NO4.ClH.H2S/c22-18-8-4-7-17(13-18)20(24,16-5-2-1-3-6-16)19(23)25-14-15-9-11-21-12-10-15;;/h1-8,13,15,21-22,24H,9-12,14H2;1H;1H2/t20-;;/m0../s1.
What are the key properties of piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride?
piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride has a molecular weight of 411.95 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride is sourced from PubChem (CID 157100174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).