3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

C20H24F2N2O3 — CID 24753355

IUPAC3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCc1nccn1CCCOC(=O)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIInChI=1S/C20H24F2N2O3/c1-15-23-10-12-24(15)11-5-13-27-18(25)20(26,16-6-3-2-4-7-16)17-8-9-19(21,22)14-17/h2-4,6-7,10,12,17,26H,5,8-9,11,13-14H2,1H3/t17-,20+/m1/s1
InChIKeyWDGNDYLCTUZSGD-XLIONFOSSA-N
MW378.42 g/mol
LogP3.45
Rot. Bonds7

About 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (PubChem CID 24753355) has the molecular formula C20H24F2N2O3 and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
PubChem CID24753355
Molecular FormulaC20H24F2N2O3
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC Name3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCc1nccn1CCCOC(=O)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIInChI=1S/C20H24F2N2O3/c1-15-23-10-12-24(15)11-5-13-27-18(25)20(26,16-6-3-2-4-7-16)17-8-9-19(21,22)14-17/h2-4,6-7,10,12,17,26H,5,8-9,11,13-14H2,1H3/t17-,20+/m1/s1
InChIKeyWDGNDYLCTUZSGD-XLIONFOSSA-N
XLogP3.45
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
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
2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate;bromide
CID 24753543
2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753544
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
2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753643

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (CID 24753355) is 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is Cc1nccn1CCCOC(=O)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1.
What is the InChIKey of 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The InChIKey is WDGNDYLCTUZSGD-XLIONFOSSA-N. The full InChI is InChI=1S/C20H24F2N2O3/c1-15-23-10-12-24(15)11-5-13-27-18(25)20(26,16-6-3-2-4-7-16)17-8-9-19(21,22)14-17/h2-4,6-7,10,12,17,26H,5,8-9,11,13-14H2,1H3/t17-,20+/m1/s1.
What are the key properties of 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate has a molecular weight of 378.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 24753355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).