4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid

C7H7F4NO5 — CID 88998286

IUPAC4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESO=C(O)CCNC(=O)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C7H7F4NO5/c8-6(9,7(10,11)5(16)17)4(15)12-2-1-3(13)14/h1-2H2,(H,12,15)(H,13,14)(H,16,17)
InChIKeyQLACSLLJWHOGOT-UHFFFAOYSA-N
MW261.13 g/mol
LogP-0.07
Rot. Bonds6

About 4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid

4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid (PubChem CID 88998286) has the molecular formula C7H7F4NO5 and a molecular weight of 261.13 g/mol. Its IUPAC name is 4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
PubChem CID88998286
Molecular FormulaC7H7F4NO5
Molecular Weight261.13 g/mol
Exact Mass261.03
IUPAC Name4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESO=C(O)CCNC(=O)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C7H7F4NO5/c8-6(9,7(10,11)5(16)17)4(15)12-2-1-3(13)14/h1-2H2,(H,12,15)(H,13,14)(H,16,17)
InChIKeyQLACSLLJWHOGOT-UHFFFAOYSA-N
XLogP-0.07
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The IUPAC name of 4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid (CID 88998286) is 4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The canonical SMILES for 4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid is O=C(O)CCNC(=O)C(F)(F)C(F)(F)C(=O)O.
What is the InChIKey of 4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The InChIKey is QLACSLLJWHOGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F4NO5/c8-6(9,7(10,11)5(16)17)4(15)12-2-1-3(13)14/h1-2H2,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid has a molecular weight of 261.13 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid is sourced from PubChem (CID 88998286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).