(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate

C21H28F2NO3+ — CID 25031749

IUPAC(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
SMILESC[N+]1(C)CC2C(COC(=O)[C@](O)(c3ccccc3)C3CCC(F)(F)C3)C2C1
InChIInChI=1S/C21H28F2NO3/c1-24(2)11-16-17(12-24)18(16)13-27-19(25)21(26,14-6-4-3-5-7-14)15-8-9-20(22,23)10-15/h3-7,15-18,26H,8-13H2,1-2H3/q+1/t15?,16?,17?,18?,21-/m0/s1
InChIKeyRFFQZUMXHWZNLZ-AQMFNKKMSA-N
MW380.46 g/mol
LogP2.81
Rot. Bonds5

About (3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate

(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate (PubChem CID 25031749) has the molecular formula C21H28F2NO3+ and a molecular weight of 380.46 g/mol. Its IUPAC name is (3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
PubChem CID25031749
Molecular FormulaC21H28F2NO3+
Molecular Weight380.46 g/mol
Exact Mass380.20
IUPAC Name(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
SMILESC[N+]1(C)CC2C(COC(=O)[C@](O)(c3ccccc3)C3CCC(F)(F)C3)C2C1
InChIInChI=1S/C21H28F2NO3/c1-24(2)11-16-17(12-24)18(16)13-27-19(25)21(26,14-6-4-3-5-7-14)15-8-9-20(22,23)10-15/h3-7,15-18,26H,8-13H2,1-2H3/q+1/t15?,16?,17?,18?,21-/m0/s1
InChIKeyRFFQZUMXHWZNLZ-AQMFNKKMSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 91326372
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
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
CID 69081566
(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 25032027
[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 69078052
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
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003265
trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
CID 69081714
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463237

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
The IUPAC name of (3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate (CID 25031749) is (3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
The canonical SMILES for (3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate is C[N+]1(C)CC2C(COC(=O)[C@](O)(c3ccccc3)C3CCC(F)(F)C3)C2C1.
What is the InChIKey of (3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
The InChIKey is RFFQZUMXHWZNLZ-AQMFNKKMSA-N. The full InChI is InChI=1S/C21H28F2NO3/c1-24(2)11-16-17(12-24)18(16)13-27-19(25)21(26,14-6-4-3-5-7-14)15-8-9-20(22,23)10-15/h3-7,15-18,26H,8-13H2,1-2H3/q+1/t15?,16?,17?,18?,21-/m0/s1.
What are the key properties of (3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?
(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate has a molecular weight of 380.46 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 25031749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).