3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid

C13H14FNO3 — CID 122065402

IUPAC3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NC1CCc2cc(F)ccc21
InChIInChI=1S/C13H14FNO3/c1-7(13(17)18)12(16)15-11-5-2-8-6-9(14)3-4-10(8)11/h3-4,6-7,11H,2,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyIALHSEBXEWOQQE-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.65
Rot. Bonds3

About 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid

3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 122065402) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID122065402
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NC1CCc2cc(F)ccc21
InChIInChI=1S/C13H14FNO3/c1-7(13(17)18)12(16)15-11-5-2-8-6-9(14)3-4-10(8)11/h3-4,6-7,11H,2,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyIALHSEBXEWOQQE-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic 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-amino-N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)butanamide
CID 119745353
2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-4-methylpentanoic acid
CID 116530988
1-[2,6-di(propan-2-yl)phenyl]-3-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]urea
CID 97018870
N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]cyclobutanecarboxamide
CID 94198795
N-[2-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]propanamide
CID 94212219
N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 60574244
N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 47387060
N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-2-hydroxy-2-phenylacetamide
CID 111538143
N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-5-methyl-1H-pyrazole-3-carboxamide
CID 47380214
1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(4-methylphenyl)methyl]urea
CID 60577386
(2S)-2-amino-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)propanamide;hydrochloride
CID 119300803
5-fluoro-N-(1-methylsulfonylpropan-2-yl)-2,3-dihydro-1H-inden-1-amine
CID 115889805

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid (CID 122065402) is 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NC1CCc2cc(F)ccc21.
What is the InChIKey of 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is IALHSEBXEWOQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-7(13(17)18)12(16)15-11-5-2-8-6-9(14)3-4-10(8)11/h3-4,6-7,11H,2,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid?
3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).