3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid

C14H13NO4 — CID 54772530

IUPAC3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid
SMILESO=C(O)C(CN1C(=O)C2CC2C1=O)c1ccccc1
InChIInChI=1S/C14H13NO4/c16-12-9-6-10(9)13(17)15(12)7-11(14(18)19)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,18,19)
InChIKeySVDBSEYPMGVSQE-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.86
Rot. Bonds4

About 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid

3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid (PubChem CID 54772530) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid
PubChem CID54772530
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid
SMILESO=C(O)C(CN1C(=O)C2CC2C1=O)c1ccccc1
InChIInChI=1S/C14H13NO4/c16-12-9-6-10(9)13(17)15(12)7-11(14(18)19)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,18,19)
InChIKeySVDBSEYPMGVSQE-UHFFFAOYSA-N
XLogP0.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid 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

3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 65014705
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 119031136
2-phenyl-3-piperidin-1-ylpropanoic acid;hydrochloride
CID 67449753
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid
CID 102005725
3-(4-cyclopropylpiperazin-1-yl)-2-phenylpropanoic acid
CID 63073351
3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid
CID 63067114
2-phenyl-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 19433570
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenylpropanoic acid
CID 64565025
(2R)-3-(2,6-dimethyl-4-oxo-1-pyridinyl)-2-phenylpropanoic acid
CID 124516998
3-(2-oxo-1H-imidazol-3-yl)-2-phenylpropanoic acid
CID 103124356
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-phenylpropanoic acid
CID 63271697
3-(2-hydroxy-2-thiophen-3-ylethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 106436283

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid?
The IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid (CID 54772530) is 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid is O=C(O)C(CN1C(=O)C2CC2C1=O)c1ccccc1.
What is the InChIKey of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid?
The InChIKey is SVDBSEYPMGVSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-12-9-6-10(9)13(17)15(12)7-11(14(18)19)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,18,19).
What are the key properties of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid?
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid has a molecular weight of 259.26 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-phenylpropanoic acid is sourced from PubChem (CID 54772530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).