4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid

C10H17F2NO4 — CID 103205823

IUPAC4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCOCC(F)F
InChIInChI=1S/C10H17F2NO4/c1-13(5-2-3-10(15)16)9(14)4-6-17-7-8(11)12/h8H,2-7H2,1H3,(H,15,16)
InChIKeyCJFRZLCUTSHRAL-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.98
Rot. Bonds9

About 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid

4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid (PubChem CID 103205823) has the molecular formula C10H17F2NO4 and a molecular weight of 253.24 g/mol. Its IUPAC name is 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid
PubChem CID103205823
Molecular FormulaC10H17F2NO4
Molecular Weight253.24 g/mol
Exact Mass253.11
IUPAC Name4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCOCC(F)F
InChIInChI=1S/C10H17F2NO4/c1-13(5-2-3-10(15)16)9(14)4-6-17-7-8(11)12/h8H,2-7H2,1H3,(H,15,16)
InChIKeyCJFRZLCUTSHRAL-UHFFFAOYSA-N
XLogP0.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid?
The IUPAC name of 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid (CID 103205823) is 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CCOCC(F)F.
What is the InChIKey of 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid?
The InChIKey is CJFRZLCUTSHRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO4/c1-13(5-2-3-10(15)16)9(14)4-6-17-7-8(11)12/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid?
4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid has a molecular weight of 253.24 g/mol, XLogP of 0.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid is sourced from PubChem (CID 103205823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).