3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid

C9H15F2NO4 — CID 167936407

IUPAC3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCCC(F)(F)CO
InChIInChI=1S/C9H15F2NO4/c1-8(2,7(15)16)6(14)12-4-3-9(10,11)5-13/h13H,3-5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyKCUCKOQFJKSPHX-UHFFFAOYSA-N
MW239.22 g/mol
LogP0.23
Rot. Bonds6

About 3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid

3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 167936407) has the molecular formula C9H15F2NO4 and a molecular weight of 239.22 g/mol. Its IUPAC name is 3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID167936407
Molecular FormulaC9H15F2NO4
Molecular Weight239.22 g/mol
Exact Mass239.10
IUPAC Name3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCCC(F)(F)CO
InChIInChI=1S/C9H15F2NO4/c1-8(2,7(15)16)6(14)12-4-3-9(10,11)5-13/h13H,3-5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyKCUCKOQFJKSPHX-UHFFFAOYSA-N
XLogP0.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid (CID 167936407) is 3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)NCCC(F)(F)CO.
What is the InChIKey of 3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is KCUCKOQFJKSPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4/c1-8(2,7(15)16)6(14)12-4-3-9(10,11)5-13/h13H,3-5H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 239.22 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 167936407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).