methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate

C12H11NO5 — CID 143252606

IUPACmethyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate
SMILESCOC(=O)C(N)Cc1ccc2c(c1)C(=O)C(=O)O2
InChIInChI=1S/C12H11NO5/c1-17-11(15)8(13)5-6-2-3-9-7(4-6)10(14)12(16)18-9/h2-4,8H,5,13H2,1H3
InChIKeyJZCSWDSLZYHUJP-UHFFFAOYSA-N
MW249.22 g/mol
LogP-0.17
Rot. Bonds3

About methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate

methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate (PubChem CID 143252606) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate
PubChem CID143252606
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namemethyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate
SMILESCOC(=O)C(N)Cc1ccc2c(c1)C(=O)C(=O)O2
InChIInChI=1S/C12H11NO5/c1-17-11(15)8(13)5-6-2-3-9-7(4-6)10(14)12(16)18-9/h2-4,8H,5,13H2,1H3
InChIKeyJZCSWDSLZYHUJP-UHFFFAOYSA-N
XLogP-0.17
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate 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

methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 2-amino-3-(1-benzofuran-5-yl)propanoate
CID 170883536
2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid
CID 22669267
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
CID 171238427
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207
methyl (2S)-2-amino-3-(6-methoxynaphthalen-2-yl)propanoate
CID 171238349

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate (CID 143252606) is methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate is COC(=O)C(N)Cc1ccc2c(c1)C(=O)C(=O)O2.
What is the InChIKey of methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate?
The InChIKey is JZCSWDSLZYHUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-17-11(15)8(13)5-6-2-3-9-7(4-6)10(14)12(16)18-9/h2-4,8H,5,13H2,1H3.
What are the key properties of methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate?
methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate has a molecular weight of 249.22 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2,3-dioxo-1-benzofuran-5-yl)propanoate is sourced from PubChem (CID 143252606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).