(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate

C19H25F2NO4 — CID 22594642

IUPAC(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
SMILESO=C(OCC1(O)CCNCC1)C(O)(c1ccccc1)C1CCC(F)(F)C1
InChIInChI=1S/C19H25F2NO4/c20-18(21)7-6-15(12-18)19(25,14-4-2-1-3-5-14)16(23)26-13-17(24)8-10-22-11-9-17/h1-5,15,22,24-25H,6-13H2
InChIKeyQWRXVNXLKQMDLJ-UHFFFAOYSA-N
MW369.41 g/mol
LogP1.97
Rot. Bonds5

About (4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate

(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate (PubChem CID 22594642) has the molecular formula C19H25F2NO4 and a molecular weight of 369.41 g/mol. Its IUPAC name is (4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
PubChem CID22594642
Molecular FormulaC19H25F2NO4
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
SMILESO=C(OCC1(O)CCNCC1)C(O)(c1ccccc1)C1CCC(F)(F)C1
InChIInChI=1S/C19H25F2NO4/c20-18(21)7-6-15(12-18)19(25,14-4-2-1-3-5-14)16(23)26-13-17(24)8-10-22-11-9-17/h1-5,15,22,24-25H,6-13H2
InChIKeyQWRXVNXLKQMDLJ-UHFFFAOYSA-N
XLogP1.97
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
CID 69081566
(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 25031749
trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
CID 69081714
2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
CID 22594576
2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate iodide
CID 24753642
(2R)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
CID 10089233
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 25003266
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753730
1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
CID 22594438
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003265
(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 91326372

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
The IUPAC name of (4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate (CID 22594642) is (4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
The canonical SMILES for (4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate is O=C(OCC1(O)CCNCC1)C(O)(c1ccccc1)C1CCC(F)(F)C1.
What is the InChIKey of (4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
The InChIKey is QWRXVNXLKQMDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO4/c20-18(21)7-6-15(12-18)19(25,14-4-2-1-3-5-14)16(23)26-13-17(24)8-10-22-11-9-17/h1-5,15,22,24-25H,6-13H2.
What are the key properties of (4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate has a molecular weight of 369.41 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 22594642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).