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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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).