ethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate

C20H24FN2O2+ — CID 6937979

IUPACethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate
SMILESCCOC(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H23FN2O2/c1-2-25-20(24)19(16-8-4-3-5-9-16)23-14-12-22(13-15-23)18-11-7-6-10-17(18)21/h3-11,19H,2,12-15H2,1H3/p+1/t19-/m1/s1
InChIKeyCNIGVBAGXCPSOC-LJQANCHMSA-O
MW343.42 g/mol
LogP1.84
Rot. Bonds5

About ethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate

ethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate (PubChem CID 6937979) has the molecular formula C20H24FN2O2+ and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate
PubChem CID6937979
Molecular FormulaC20H24FN2O2+
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nameethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate
SMILESCCOC(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H23FN2O2/c1-2-25-20(24)19(16-8-4-3-5-9-16)23-14-12-22(13-15-23)18-11-7-6-10-17(18)21/h3-11,19H,2,12-15H2,1H3/p+1/t19-/m1/s1
InChIKeyCNIGVBAGXCPSOC-LJQANCHMSA-O
XLogP1.84
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate?
The IUPAC name of ethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate (CID 6937979) is ethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate.
What is the SMILES notation for ethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate?
The canonical SMILES for ethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate is CCOC(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of ethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate?
The InChIKey is CNIGVBAGXCPSOC-LJQANCHMSA-O. The full InChI is InChI=1S/C20H23FN2O2/c1-2-25-20(24)19(16-8-4-3-5-9-16)23-14-12-22(13-15-23)18-11-7-6-10-17(18)21/h3-11,19H,2,12-15H2,1H3/p+1/t19-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate?
ethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate has a molecular weight of 343.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-phenylacetate is sourced from PubChem (CID 6937979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).