ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate

C16H20Cl3N2O3+ — CID 8532819

IUPACethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C16H19Cl3N2O3/c1-2-24-16(23)10-4-3-5-21(8-10)9-15(22)20-14-7-12(18)11(17)6-13(14)19/h6-7,10H,2-5,8-9H2,1H3,(H,20,22)/p+1/t10-/m1/s1
InChIKeyYBCUFVZNZMRVRW-SNVBAGLBSA-O
MW394.71 g/mol
LogP2.44
Rot. Bonds5

About ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate (PubChem CID 8532819) has the molecular formula C16H20Cl3N2O3+ and a molecular weight of 394.71 g/mol. Its IUPAC name is ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
PubChem CID8532819
Molecular FormulaC16H20Cl3N2O3+
Molecular Weight394.71 g/mol
Exact Mass393.05
IUPAC Nameethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C16H19Cl3N2O3/c1-2-24-16(23)10-4-3-5-21(8-10)9-15(22)20-14-7-12(18)11(17)6-13(14)19/h6-7,10H,2-5,8-9H2,1H3,(H,20,22)/p+1/t10-/m1/s1
InChIKeyYBCUFVZNZMRVRW-SNVBAGLBSA-O
XLogP2.44
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.71
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532823
ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532536
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
ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate
CID 7858961
ethyl (3S)-1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8561530
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160
2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide
CID 8901846
ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532692
ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986374

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate (CID 8532819) is ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1.
What is the InChIKey of ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate?
The InChIKey is YBCUFVZNZMRVRW-SNVBAGLBSA-O. The full InChI is InChI=1S/C16H19Cl3N2O3/c1-2-24-16(23)10-4-3-5-21(8-10)9-15(22)20-14-7-12(18)11(17)6-13(14)19/h6-7,10H,2-5,8-9H2,1H3,(H,20,22)/p+1/t10-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 394.71 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8532819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).