4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid

C19H21NO5S — CID 71093394

IUPAC4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COC(=O)C(O)(c2ccccc2)c2ccsc2)CC1
InChIInChI=1S/C19H21NO5S/c21-17(25-12-14-6-9-20(10-7-14)18(22)23)19(24,16-8-11-26-13-16)15-4-2-1-3-5-15/h1-5,8,11,13-14,24H,6-7,9-10,12H2,(H,22,23)
InChIKeyBGPJMGLYTWEKOL-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.92
Rot. Bonds5

About 4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid

4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid (PubChem CID 71093394) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid
PubChem CID71093394
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COC(=O)C(O)(c2ccccc2)c2ccsc2)CC1
InChIInChI=1S/C19H21NO5S/c21-17(25-12-14-6-9-20(10-7-14)18(22)23)19(24,16-8-11-26-13-16)15-4-2-1-3-5-15/h1-5,8,11,13-14,24H,6-7,9-10,12H2,(H,22,23)
InChIKeyBGPJMGLYTWEKOL-UHFFFAOYSA-N
XLogP2.92
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate
CID 118352830
tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate
CID 122461753
piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride
CID 157100174
[1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 167055124
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate
CID 134169268
tert-butyl 4-[4-[[3-[2-[(1-benzylpiperidin-4-yl)methoxy]-1-hydroxy-2-oxo-1-phenylethyl]phenoxy]methyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 135158596
[(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
CID 154068845
(1-ethylpiperidin-4-yl)methyl 2-ethoxy-2,2-diphenylacetate;hydrochloride
CID 57376749
(1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 122461706
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 25032027

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid (CID 71093394) is 4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(COC(=O)C(O)(c2ccccc2)c2ccsc2)CC1.
What is the InChIKey of 4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is BGPJMGLYTWEKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c21-17(25-12-14-6-9-20(10-7-14)18(22)23)19(24,16-8-11-26-13-16)15-4-2-1-3-5-15/h1-5,8,11,13-14,24H,6-7,9-10,12H2,(H,22,23).
What are the key properties of 4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid?
4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 71093394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).