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

C14H18F7NO3 — CID 91739824

IUPACpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F7NO3/c1-2-3-4-8-25-10(23)9-6-5-7-22(9)11(24)12(15,16)13(17,18)14(19,20)21/h9H,2-8H2,1H3
InChIKeyZCUBABLTMDYRGX-UHFFFAOYSA-N
MW381.29 g/mol
LogP3.54
Rot. Bonds7

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

pentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate (PubChem CID 91739824) has the molecular formula C14H18F7NO3 and a molecular weight of 381.29 g/mol. Its IUPAC name is pentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
PubChem CID91739824
Molecular FormulaC14H18F7NO3
Molecular Weight381.29 g/mol
Exact Mass381.12
IUPAC Namepentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F7NO3/c1-2-3-4-8-25-10(23)9-6-5-7-22(9)11(24)12(15,16)13(17,18)14(19,20)21/h9H,2-8H2,1H3
InChIKeyZCUBABLTMDYRGX-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 pentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate (CID 91739824) is pentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of pentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is ZCUBABLTMDYRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F7NO3/c1-2-3-4-8-25-10(23)9-6-5-7-22(9)11(24)12(15,16)13(17,18)14(19,20)21/h9H,2-8H2,1H3.
What are the key properties of pentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
pentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 381.29 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91739824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).