4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid

C9H11F4NO5 — CID 88581843

IUPAC4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C9H11F4NO5/c1-2-19-5(15)3-4-14-6(16)8(10,11)9(12,13)7(17)18/h2-4H2,1H3,(H,14,16)(H,17,18)
InChIKeyPRJMLVCPICJDKD-UHFFFAOYSA-N
MW289.18 g/mol
LogP0.41
Rot. Bonds7

About 4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid

4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid (PubChem CID 88581843) has the molecular formula C9H11F4NO5 and a molecular weight of 289.18 g/mol. Its IUPAC name is 4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
PubChem CID88581843
Molecular FormulaC9H11F4NO5
Molecular Weight289.18 g/mol
Exact Mass289.06
IUPAC Name4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C9H11F4NO5/c1-2-19-5(15)3-4-14-6(16)8(10,11)9(12,13)7(17)18/h2-4H2,1H3,(H,14,16)(H,17,18)
InChIKeyPRJMLVCPICJDKD-UHFFFAOYSA-N
XLogP0.41
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid with MolForge

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Related Compounds

N-(Perfluoro-1-oxobutyl)aspartic acid 1-ethyl ester
CID 71317907
N-(Perfluoro-1-oxobutyl)aspartic acid 1-propyl ester
CID 71408425
3-[(3-Methoxypropyl)carbamoyl]propanoic acid
CID 9154966
beta-Alanine, n-heptafluorobutyryl-, butyl ester
CID 91739977
3-[[4-(2-Carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid
CID 3803566
N-(Heptafluorobutyryl)-beta-alanine, propyl ester
CID 622693
Propyl N-(heptafluorobutyryl)-gamma-aminobutyrate
CID 624678
4-Oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid
CID 58732259
4-[2-(2-Aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87662152
4-(2-Carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 88998286
3-(Methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 90242437
CID 162415733
CID 162415733

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The IUPAC name of 4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid (CID 88581843) is 4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid is CCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(=O)O.
What is the InChIKey of 4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The InChIKey is PRJMLVCPICJDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4NO5/c1-2-19-5(15)3-4-14-6(16)8(10,11)9(12,13)7(17)18/h2-4H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid has a molecular weight of 289.18 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid is sourced from PubChem (CID 88581843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).