tert-butyl 4-(2,2-difluorobutanoylamino)butanoate

C12H21F2NO3 — CID 88588062

IUPACtert-butyl 4-(2,2-difluorobutanoylamino)butanoate
SMILESCCC(F)(F)C(=O)NCCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H21F2NO3/c1-5-12(13,14)10(17)15-8-6-7-9(16)18-11(2,3)4/h5-8H2,1-4H3,(H,15,17)
InChIKeyFDIRJGPKWMJQGC-UHFFFAOYSA-N
MW265.30 g/mol
LogP2.27
Rot. Bonds6

About tert-butyl 4-(2,2-difluorobutanoylamino)butanoate

tert-butyl 4-(2,2-difluorobutanoylamino)butanoate (PubChem CID 88588062) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluorobutanoylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluorobutanoylamino)butanoate
PubChem CID88588062
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Nametert-butyl 4-(2,2-difluorobutanoylamino)butanoate
SMILESCCC(F)(F)C(=O)NCCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H21F2NO3/c1-5-12(13,14)10(17)15-8-6-7-9(16)18-11(2,3)4/h5-8H2,1-4H3,(H,15,17)
InChIKeyFDIRJGPKWMJQGC-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2,2-difluorobutanoylamino)butanoate 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 tert-butyl 4-(2,2-difluorobutanoylamino)butanoate?
The IUPAC name of tert-butyl 4-(2,2-difluorobutanoylamino)butanoate (CID 88588062) is tert-butyl 4-(2,2-difluorobutanoylamino)butanoate.
What is the SMILES notation for tert-butyl 4-(2,2-difluorobutanoylamino)butanoate?
The canonical SMILES for tert-butyl 4-(2,2-difluorobutanoylamino)butanoate is CCC(F)(F)C(=O)NCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2,2-difluorobutanoylamino)butanoate?
The InChIKey is FDIRJGPKWMJQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-5-12(13,14)10(17)15-8-6-7-9(16)18-11(2,3)4/h5-8H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl 4-(2,2-difluorobutanoylamino)butanoate?
tert-butyl 4-(2,2-difluorobutanoylamino)butanoate has a molecular weight of 265.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-difluorobutanoylamino)butanoate is sourced from PubChem (CID 88588062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).