methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate

C15H13F6NO4 — CID 90620343

IUPACmethyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F6NO4/c1-25-12(23)10-6-8(26-11-5-3-2-4-9(11)16)7-22(10)13(24)14(17,18)15(19,20)21/h2-5,8,10H,6-7H2,1H3
InChIKeyXZFXRRNJMIMTDH-UHFFFAOYSA-N
MW385.26 g/mol
LogP2.54
Rot. Bonds4

About methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate

methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (PubChem CID 90620343) has the molecular formula C15H13F6NO4 and a molecular weight of 385.26 g/mol. Its IUPAC name is methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
PubChem CID90620343
Molecular FormulaC15H13F6NO4
Molecular Weight385.26 g/mol
Exact Mass385.07
IUPAC Namemethyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F6NO4/c1-25-12(23)10-6-8(26-11-5-3-2-4-9(11)16)7-22(10)13(24)14(17,18)15(19,20)21/h2-5,8,10H,6-7H2,1H3
InChIKeyXZFXRRNJMIMTDH-UHFFFAOYSA-N
XLogP2.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (CID 90620343) is methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is XZFXRRNJMIMTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6NO4/c1-25-12(23)10-6-8(26-11-5-3-2-4-9(11)16)7-22(10)13(24)14(17,18)15(19,20)21/h2-5,8,10H,6-7H2,1H3.
What are the key properties of methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 385.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).