2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate

C10H13F4NO3 — CID 587889

IUPAC2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)NC1CC1
InChIInChI=1S/C10H13F4NO3/c11-9(12)10(13,14)5-18-8(17)4-3-7(16)15-6-1-2-6/h6,9H,1-5H2,(H,15,16)
InChIKeyLPYJSVBFEFLBHY-UHFFFAOYSA-N
MW271.21 g/mol
LogP1.49
Rot. Bonds7

About 2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate

2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate (PubChem CID 587889) has the molecular formula C10H13F4NO3 and a molecular weight of 271.21 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate
PubChem CID587889
Molecular FormulaC10H13F4NO3
Molecular Weight271.21 g/mol
Exact Mass271.08
IUPAC Name2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)NC1CC1
InChIInChI=1S/C10H13F4NO3/c11-9(12)10(13,14)5-18-8(17)4-3-7(16)15-6-1-2-6/h6,9H,1-5H2,(H,15,16)
InChIKeyLPYJSVBFEFLBHY-UHFFFAOYSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.21
LogP ≤ 51.49
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

4,4,5,5,5-Pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2843558
2,2,3,3-Tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2245384
2,2,2-Trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate
CID 126478213
Butanoic acid, 4-(pentafluoropropionylamino)-, isopropyl ester
CID 615940
Propyl N-(heptafluorobutyryl)-gamma-aminobutyrate
CID 624678
4-Amino-1-butanol, N,O-bis(perfluoropropionyl) deriv.
CID 91726859
4-Amino-1-butanol, N,O-bis(heptafluorobutyryl) deriv.
CID 91736083
[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate
CID 170203181
CID 162415733
CID 162415733
2,2,2-Trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate
CID 7037645
2,3,3,4,4-Pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate
CID 25239845
[(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 39819655

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate (CID 587889) is 2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate is O=C(CCC(=O)OCC(F)(F)C(F)F)NC1CC1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate?
The InChIKey is LPYJSVBFEFLBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F4NO3/c11-9(12)10(13,14)5-18-8(17)4-3-7(16)15-6-1-2-6/h6,9H,1-5H2,(H,15,16).
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate?
2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate has a molecular weight of 271.21 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate is sourced from PubChem (CID 587889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).