2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

C22H29F2N2O3+ — CID 24753643

IUPAC2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCC(C)c1n(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)cc[n+]1C
InChIInChI=1S/C22H29F2N2O3/c1-16(2)19-25(3)11-12-26(19)13-14-29-20(27)22(28,17-7-5-4-6-8-17)18-9-10-21(23,24)15-18/h4-8,11-12,16,18,28H,9-10,13-15H2,1-3H3/q+1/t18-,22-/m0/s1
InChIKeyKRZKYIHTMTZQTC-AVRDEDQJSA-N
MW407.48 g/mol
LogP3.30
Rot. Bonds7

About 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (PubChem CID 24753643) has the molecular formula C22H29F2N2O3+ and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
PubChem CID24753643
Molecular FormulaC22H29F2N2O3+
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCC(C)c1n(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)cc[n+]1C
InChIInChI=1S/C22H29F2N2O3/c1-16(2)19-25(3)11-12-26(19)13-14-29-20(27)22(28,17-7-5-4-6-8-17)18-9-10-21(23,24)15-18/h4-8,11-12,16,18,28H,9-10,13-15H2,1-3H3/q+1/t18-,22-/m0/s1
InChIKeyKRZKYIHTMTZQTC-AVRDEDQJSA-N
XLogP3.30
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylimidazol-1-yl)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 56658568
2-(2-methylimidazol-1-yl)ethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 56672425
1-(4-fluorophenyl)-2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethanol
CID 70729511
[1-Methyl-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetate
CID 10008228
2-(2-methylimidazol-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 16220187
(2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-N-[3-(2-methylimidazol-1-yl)propyl]-2-phenylacetamide
CID 24753008
3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753355
2-(2-methylimidazol-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753359
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate;bromide
CID 24753450
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753451
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate;bromide
CID 24753539
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753540

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (CID 24753643) is 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is CC(C)c1n(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)cc[n+]1C.
What is the InChIKey of 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The InChIKey is KRZKYIHTMTZQTC-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H29F2N2O3/c1-16(2)19-25(3)11-12-26(19)13-14-29-20(27)22(28,17-7-5-4-6-8-17)18-9-10-21(23,24)15-18/h4-8,11-12,16,18,28H,9-10,13-15H2,1-3H3/q+1/t18-,22-/m0/s1.
What are the key properties of 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate has a molecular weight of 407.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 24753643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).