propyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate

C12H14F7NO3 — CID 622261

IUPACpropyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
SMILESCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F7NO3/c1-2-6-23-8(21)7-4-3-5-20(7)9(22)10(13,14)11(15,16)12(17,18)19/h7H,2-6H2,1H3
InChIKeyGRNGDZUDZHGQAW-UHFFFAOYSA-N
MW353.23 g/mol
LogP2.76
Rot. Bonds5

About propyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate

propyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate (PubChem CID 622261) has the molecular formula C12H14F7NO3 and a molecular weight of 353.23 g/mol. Its IUPAC name is propyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
PubChem CID622261
Molecular FormulaC12H14F7NO3
Molecular Weight353.23 g/mol
Exact Mass353.09
IUPAC Namepropyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
SMILESCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F7NO3/c1-2-6-23-8(21)7-4-3-5-20(7)9(22)10(13,14)11(15,16)12(17,18)19/h7H,2-6H2,1H3
InChIKeyGRNGDZUDZHGQAW-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of propyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate (CID 622261) is propyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for propyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for propyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate is CCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is GRNGDZUDZHGQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F7NO3/c1-2-6-23-8(21)7-4-3-5-20(7)9(22)10(13,14)11(15,16)12(17,18)19/h7H,2-6H2,1H3.
What are the key properties of propyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
propyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 353.23 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 622261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).