2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride

C21H29ClF2N2O3 — CID 22594576

IUPAC2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
SMILESCl.[H]/N=C/N1CCCC(CCOC(=O)C(O)(c2ccccc2)C2CCC(F)(F)C2)C1
InChIInChI=1S/C21H28F2N2O3.ClH/c22-20(23)10-8-18(13-20)21(27,17-6-2-1-3-7-17)19(26)28-12-9-16-5-4-11-25(14-16)15-24;/h1-3,6-7,15-16,18,24,27H,4-5,8-14H2;1H/b24-15+;
InChIKeyQWPHZZOQMQMVCI-CFYFISJPSA-N
MW430.92 g/mol
LogP3.98
Rot. Bonds7

About 2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride

2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride (PubChem CID 22594576) has the molecular formula C21H29ClF2N2O3 and a molecular weight of 430.92 g/mol. Its IUPAC name is 2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Name2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
PubChem CID22594576
Molecular FormulaC21H29ClF2N2O3
Molecular Weight430.92 g/mol
Exact Mass430.18
IUPAC Name2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
SMILESCl.[H]/N=C/N1CCCC(CCOC(=O)C(O)(c2ccccc2)C2CCC(F)(F)C2)C1
InChIInChI=1S/C21H28F2N2O3.ClH/c22-20(23)10-8-18(13-20)21(27,17-6-2-1-3-7-17)19(26)28-12-9-16-5-4-11-25(14-16)15-24;/h1-3,6-7,15-16,18,24,27H,4-5,8-14H2;1H/b24-15+;
InChIKeyQWPHZZOQMQMVCI-CFYFISJPSA-N
XLogP3.98
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate
CID 90881930
(1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594451
(1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride
CID 22594496
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594642
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753730
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463237
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 25003266
(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 91326372
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003265
(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

Frequently Asked Questions

What is the IUPAC name of 2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride?
The IUPAC name of 2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride (CID 22594576) is 2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride.
What is the SMILES notation for 2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride?
The canonical SMILES for 2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride is Cl.[H]/N=C/N1CCCC(CCOC(=O)C(O)(c2ccccc2)C2CCC(F)(F)C2)C1.
What is the InChIKey of 2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride?
The InChIKey is QWPHZZOQMQMVCI-CFYFISJPSA-N. The full InChI is InChI=1S/C21H28F2N2O3.ClH/c22-20(23)10-8-18(13-20)21(27,17-6-2-1-3-7-17)19(26)28-12-9-16-5-4-11-25(14-16)15-24;/h1-3,6-7,15-16,18,24,27H,4-5,8-14H2;1H/b24-15+;.
What are the key properties of 2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride?
2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride has a molecular weight of 430.92 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride is sourced from PubChem (CID 22594576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).