(1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate

C18H22F2N2O3 — CID 22594451

IUPAC(1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
SMILES[H]/N=C/N1CCC(OC(=O)C(O)(c2ccccc2)C2CCC(F)(F)C2)C1
InChIInChI=1S/C18H22F2N2O3/c19-17(20)8-6-14(10-17)18(24,13-4-2-1-3-5-13)16(23)25-15-7-9-22(11-15)12-21/h1-5,12,14-15,21,24H,6-11H2/b21-12+
InChIKeyFUFIXSDHYJELIL-CIAFOILYSA-N
MW352.38 g/mol
LogP2.53
Rot. Bonds5

About (1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate

(1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate (PubChem CID 22594451) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is (1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
PubChem CID22594451
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Name(1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
SMILES[H]/N=C/N1CCC(OC(=O)C(O)(c2ccccc2)C2CCC(F)(F)C2)C1
InChIInChI=1S/C18H22F2N2O3/c19-17(20)8-6-14(10-17)18(24,13-4-2-1-3-5-13)16(23)25-15-7-9-22(11-15)12-21/h1-5,12,14-15,21,24H,6-11H2/b21-12+
InChIKeyFUFIXSDHYJELIL-CIAFOILYSA-N
XLogP2.53
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.53
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-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
CID 22594576
trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
CID 69081714
2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate
CID 90881930
(1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride
CID 22594496
1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
CID 22594438
[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 69078052
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
CID 69081566
[(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride
CID 69080139
(1-methanimidoylpiperidin-4-yl) 2,2-diphenylpropanoate
CID 15069076
(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594642
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377

Frequently Asked Questions

What is the IUPAC name of (1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
The IUPAC name of (1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate (CID 22594451) is (1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
The canonical SMILES for (1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate is [H]/N=C/N1CCC(OC(=O)C(O)(c2ccccc2)C2CCC(F)(F)C2)C1.
What is the InChIKey of (1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
The InChIKey is FUFIXSDHYJELIL-CIAFOILYSA-N. The full InChI is InChI=1S/C18H22F2N2O3/c19-17(20)8-6-14(10-17)18(24,13-4-2-1-3-5-13)16(23)25-15-7-9-22(11-15)12-21/h1-5,12,14-15,21,24H,6-11H2/b21-12+.
What are the key properties of (1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
(1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate has a molecular weight of 352.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 22594451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).