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

C16H22FN2O3+ — CID 8533160

IUPACethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2cccc(F)c2)C1
InChIInChI=1S/C16H21FN2O3/c1-2-22-16(21)12-5-4-8-19(10-12)11-15(20)18-14-7-3-6-13(17)9-14/h3,6-7,9,12H,2,4-5,8,10-11H2,1H3,(H,18,20)/p+1/t12-/m0/s1
InChIKeyTZYDIPURVOZJLB-LBPRGKRZSA-O
MW309.36 g/mol
LogP0.62
Rot. Bonds5

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

ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (PubChem CID 8533160) has the molecular formula C16H22FN2O3+ and a molecular weight of 309.36 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
PubChem CID8533160
Molecular FormulaC16H22FN2O3+
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nameethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2cccc(F)c2)C1
InChIInChI=1S/C16H21FN2O3/c1-2-22-16(21)12-5-4-8-19(10-12)11-15(20)18-14-7-3-6-13(17)9-14/h3,6-7,9,12H,2,4-5,8,10-11H2,1H3,(H,18,20)/p+1/t12-/m0/s1
InChIKeyTZYDIPURVOZJLB-LBPRGKRZSA-O
XLogP0.62
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532536
ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532936
ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986374
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
ethyl (3R)-1-[2-(dibenzofuran-2-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8546924
ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532692
ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934939
ethyl (3S)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532823
ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532819
ethyl (3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8531837
ethyl (3R)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532871
ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532996

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (CID 8533160) is ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](CC(=O)Nc2cccc(F)c2)C1.
What is the InChIKey of ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The InChIKey is TZYDIPURVOZJLB-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H21FN2O3/c1-2-22-16(21)12-5-4-8-19(10-12)11-15(20)18-14-7-3-6-13(17)9-14/h3,6-7,9,12H,2,4-5,8,10-11H2,1H3,(H,18,20)/p+1/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8533160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).