methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate

C17H21F3N3O4+ — CID 8741883

IUPACmethyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H20F3N3O4/c1-27-17(26)10-4-6-23(7-5-10)9-14(25)21-8-13(24)22-12-3-2-11(18)15(19)16(12)20/h2-3,10H,4-9H2,1H3,(H,21,25)(H,22,24)/p+1
InChIKeySNBLYWICFRNHGV-UHFFFAOYSA-O
MW388.37 g/mol
LogP-0.37
Rot. Bonds6

About methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8741883) has the molecular formula C17H21F3N3O4+ and a molecular weight of 388.37 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate
PubChem CID8741883
Molecular FormulaC17H21F3N3O4+
Molecular Weight388.37 g/mol
Exact Mass388.15
IUPAC Namemethyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H20F3N3O4/c1-27-17(26)10-4-6-23(7-5-10)9-14(25)21-8-13(24)22-12-3-2-11(18)15(19)16(12)20/h2-3,10H,4-9H2,1H3,(H,21,25)(H,22,24)/p+1
InChIKeySNBLYWICFRNHGV-UHFFFAOYSA-O
XLogP-0.37
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidine-4-carboxylate
CID 8741884
2-(cyclopropylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]acetamide
CID 9461038
methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741823
trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11915717
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9130005
cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8770486
2-(cyclopropylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 60647160
cyclooctyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 9265188
methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7986996
4-amino-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]butanamide;hydrochloride
CID 120586978
2-[[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9118016
methyl 1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidin-1-ium-4-carboxylate
CID 8754658

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate (CID 8741883) is methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)CC1.
What is the InChIKey of methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is SNBLYWICFRNHGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20F3N3O4/c1-27-17(26)10-4-6-23(7-5-10)9-14(25)21-8-13(24)22-12-3-2-11(18)15(19)16(12)20/h2-3,10H,4-9H2,1H3,(H,21,25)(H,22,24)/p+1.
What are the key properties of methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 388.37 g/mol, XLogP of -0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8741883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).