ethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate

C15H18F10N2O4 — CID 543740

IUPACethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate
SMILESCCOC(=O)CCN(CCCCNC(=O)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H18F10N2O4/c1-2-31-9(28)5-8-27(11(30)13(18,19)15(23,24)25)7-4-3-6-26-10(29)12(16,17)14(20,21)22/h2-8H2,1H3,(H,26,29)
InChIKeyDQPHUSTXQNOBON-UHFFFAOYSA-N
MW480.30 g/mol
LogP3.06
Rot. Bonds11

About ethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate

ethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate (PubChem CID 543740) has the molecular formula C15H18F10N2O4 and a molecular weight of 480.30 g/mol. Its IUPAC name is ethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate
PubChem CID543740
Molecular FormulaC15H18F10N2O4
Molecular Weight480.30 g/mol
Exact Mass480.11
IUPAC Nameethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate
SMILESCCOC(=O)CCN(CCCCNC(=O)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H18F10N2O4/c1-2-31-9(28)5-8-27(11(30)13(18,19)15(23,24)25)7-4-3-6-26-10(29)12(16,17)14(20,21)22/h2-8H2,1H3,(H,26,29)
InChIKeyDQPHUSTXQNOBON-UHFFFAOYSA-N
XLogP3.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate?
The IUPAC name of ethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate (CID 543740) is ethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate?
The canonical SMILES for ethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate is CCOC(=O)CCN(CCCCNC(=O)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate?
The InChIKey is DQPHUSTXQNOBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F10N2O4/c1-2-31-9(28)5-8-27(11(30)13(18,19)15(23,24)25)7-4-3-6-26-10(29)12(16,17)14(20,21)22/h2-8H2,1H3,(H,26,29).
What are the key properties of ethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate?
ethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate has a molecular weight of 480.30 g/mol, XLogP of 3.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,2,3,3,3-pentafluoropropanoyl-[4-(2,2,3,3,3-pentafluoropropanoylamino)butyl]amino]propanoate is sourced from PubChem (CID 543740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).