ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate

C18H26FN2O3+ — CID 8561628

IUPACethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)NCCc2ccccc2F)C1
InChIInChI=1S/C18H25FN2O3/c1-2-24-18(23)15-7-5-11-21(12-15)13-17(22)20-10-9-14-6-3-4-8-16(14)19/h3-4,6,8,15H,2,5,7,9-13H2,1H3,(H,20,22)/p+1/t15-/m0/s1
InChIKeyQTZQLVQLWAZACB-HNNXBMFYSA-O
MW337.41 g/mol
LogP0.34
Rot. Bonds7

About ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate (PubChem CID 8561628) has the molecular formula C18H26FN2O3+ and a molecular weight of 337.41 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
PubChem CID8561628
Molecular FormulaC18H26FN2O3+
Molecular Weight337.41 g/mol
Exact Mass337.19
IUPAC Nameethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)NCCc2ccccc2F)C1
InChIInChI=1S/C18H25FN2O3/c1-2-24-18(23)15-7-5-11-21(12-15)13-17(22)20-10-9-14-6-3-4-8-16(14)19/h3-4,6,8,15H,2,5,7,9-13H2,1H3,(H,20,22)/p+1/t15-/m0/s1
InChIKeyQTZQLVQLWAZACB-HNNXBMFYSA-O
XLogP0.34
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate (CID 8561628) is ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](CC(=O)NCCc2ccccc2F)C1.
What is the InChIKey of ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The InChIKey is QTZQLVQLWAZACB-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H25FN2O3/c1-2-24-18(23)15-7-5-11-21(12-15)13-17(22)20-10-9-14-6-3-4-8-16(14)19/h3-4,6,8,15H,2,5,7,9-13H2,1H3,(H,20,22)/p+1/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 337.41 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8561628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).