2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

C15H14BrFN2O5 — CID 123236624

IUPAC2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C15H14BrFN2O5/c16-9-2-1-8(10(17)5-9)7-19-4-3-11(20)13(15(19)24)14(23)18-6-12(21)22/h1-2,5,13H,3-4,6-7H2,(H,18,23)(H,21,22)
InChIKeyQSULLKGEWIAWJW-UHFFFAOYSA-N
MW401.19 g/mol
LogP0.71
Rot. Bonds5

About 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (PubChem CID 123236624) has the molecular formula C15H14BrFN2O5 and a molecular weight of 401.19 g/mol. Its IUPAC name is 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
PubChem CID123236624
Molecular FormulaC15H14BrFN2O5
Molecular Weight401.19 g/mol
Exact Mass400.01
IUPAC Name2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C15H14BrFN2O5/c16-9-2-1-8(10(17)5-9)7-19-4-3-11(20)13(15(19)24)14(23)18-6-12(21)22/h1-2,5,13H,3-4,6-7H2,(H,18,23)(H,21,22)
InChIKeyQSULLKGEWIAWJW-UHFFFAOYSA-N
XLogP0.71
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.19
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123866441
2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid
CID 123895942
2-[[1-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123969463
2-[[1-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123828692
1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64883908
5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 123595924
1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 63606616
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 63101118
1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
CID 114508933
1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907180
1-[1-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662285
1-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydroindole
CID 55027487

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (CID 123236624) is 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(Br)cc2F)C1=O.
What is the InChIKey of 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The InChIKey is QSULLKGEWIAWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O5/c16-9-2-1-8(10(17)5-9)7-19-4-3-11(20)13(15(19)24)14(23)18-6-12(21)22/h1-2,5,13H,3-4,6-7H2,(H,18,23)(H,21,22).
What are the key properties of 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid has a molecular weight of 401.19 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123236624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).