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

C17H22Cl3N2O3+ — CID 7858961

IUPACethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C17H21Cl3N2O3/c1-3-25-17(24)11-5-4-6-22(9-11)10(2)16(23)21-15-8-13(19)12(18)7-14(15)20/h7-8,10-11H,3-6,9H2,1-2H3,(H,21,23)/p+1/t10-,11+/m0/s1
InChIKeyAQEULXLJDLNFGC-WDEREUQCSA-O
MW408.73 g/mol
LogP2.83
Rot. Bonds5

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

ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate (PubChem CID 7858961) has the molecular formula C17H22Cl3N2O3+ and a molecular weight of 408.73 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate
PubChem CID7858961
Molecular FormulaC17H22Cl3N2O3+
Molecular Weight408.73 g/mol
Exact Mass407.07
IUPAC Nameethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C17H21Cl3N2O3/c1-3-25-17(24)11-5-4-6-22(9-11)10(2)16(23)21-15-8-13(19)12(18)7-14(15)20/h7-8,10-11H,3-6,9H2,1-2H3,(H,21,23)/p+1/t10-,11+/m0/s1
InChIKeyAQEULXLJDLNFGC-WDEREUQCSA-O
XLogP2.83
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.73
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532046
ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444708
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 (3S)-1-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444654
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532159
ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532130
ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532003
ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444752
ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444818
ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444766
(3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304837

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate (CID 7858961) is ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate?
The InChIKey is AQEULXLJDLNFGC-WDEREUQCSA-O. The full InChI is InChI=1S/C17H21Cl3N2O3/c1-3-25-17(24)11-5-4-6-22(9-11)10(2)16(23)21-15-8-13(19)12(18)7-14(15)20/h7-8,10-11H,3-6,9H2,1-2H3,(H,21,23)/p+1/t10-,11+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate has a molecular weight of 408.73 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 7858961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).