2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

C17H16F4N2O6 — CID 123866441

IUPAC2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(OCC(F)(F)F)c(F)c2)C1=O
InChIInChI=1S/C17H16F4N2O6/c18-10-5-9(1-2-12(10)29-8-17(19,20)21)7-23-4-3-11(24)14(16(23)28)15(27)22-6-13(25)26/h1-2,5,14H,3-4,6-8H2,(H,22,27)(H,25,26)
InChIKeyODWMPEXOWWSTON-UHFFFAOYSA-N
MW420.32 g/mol
LogP0.89
Rot. Bonds7

About 2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (PubChem CID 123866441) has the molecular formula C17H16F4N2O6 and a molecular weight of 420.32 g/mol. Its IUPAC name is 2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
PubChem CID123866441
Molecular FormulaC17H16F4N2O6
Molecular Weight420.32 g/mol
Exact Mass420.09
IUPAC Name2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(OCC(F)(F)F)c(F)c2)C1=O
InChIInChI=1S/C17H16F4N2O6/c18-10-5-9(1-2-12(10)29-8-17(19,20)21)7-23-4-3-11(24)14(16(23)28)15(27)22-6-13(25)26/h1-2,5,14H,3-4,6-8H2,(H,22,27)(H,25,26)
InChIKeyODWMPEXOWWSTON-UHFFFAOYSA-N
XLogP0.89
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123445312
2-[[1-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123969463
2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123809168
2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123340080
2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123236624
2-[[2,4-dioxo-1-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123407490
2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid
CID 123895942
5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 123595924
(2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038828
(2R,3R)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124962
2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123614638
2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123220088

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (CID 123866441) is 2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(OCC(F)(F)F)c(F)c2)C1=O.
What is the InChIKey of 2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The InChIKey is ODWMPEXOWWSTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O6/c18-10-5-9(1-2-12(10)29-8-17(19,20)21)7-23-4-3-11(24)14(16(23)28)15(27)22-6-13(25)26/h1-2,5,14H,3-4,6-8H2,(H,22,27)(H,25,26).
What are the key properties of 2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid has a molecular weight of 420.32 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123866441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).