propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate

C9H10F7NO3 — CID 540601

IUPACpropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate
SMILESCCCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10F7NO3/c1-2-3-20-5(18)4-17-6(19)7(10,11)8(12,13)9(14,15)16/h2-4H2,1H3,(H,17,19)
InChIKeyIDJVVUQVCZCVPE-UHFFFAOYSA-N
MW313.17 g/mol
LogP1.89
Rot. Bonds6

About propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate

propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate (PubChem CID 540601) has the molecular formula C9H10F7NO3 and a molecular weight of 313.17 g/mol. Its IUPAC name is propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate.

Molecular Properties

Compound Namepropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate
PubChem CID540601
Molecular FormulaC9H10F7NO3
Molecular Weight313.17 g/mol
Exact Mass313.05
IUPAC Namepropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate
SMILESCCCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10F7NO3/c1-2-3-20-5(18)4-17-6(19)7(10,11)8(12,13)9(14,15)16/h2-4H2,1H3,(H,17,19)
InChIKeyIDJVVUQVCZCVPE-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(2,2,2-trifluoroacetamido)acetate
CID 580910
Glycine, N-pentafluoropropionyl-, methyl ester
CID 91726861
Methyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
CID 4197155
2,2,3,3,4,4,4-Heptafluoro-N-(2-methoxyethyl)butanamide
CID 3255117
Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
CID 4157408
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate
CID 91979311
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
Isopropyl [(trifluoroacetyl)amino]acetate
CID 529794
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
Ethyl ({6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl}amino)acetate
CID 4102259
Glycine, N-(trifluoroacetyl)-, butyl ester
CID 522617

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate?
The IUPAC name of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate (CID 540601) is propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate.
What is the SMILES notation for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate?
The canonical SMILES for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate is CCCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate?
The InChIKey is IDJVVUQVCZCVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F7NO3/c1-2-3-20-5(18)4-17-6(19)7(10,11)8(12,13)9(14,15)16/h2-4H2,1H3,(H,17,19).
What are the key properties of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate?
propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate has a molecular weight of 313.17 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate is sourced from PubChem (CID 540601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).