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

C15H20F7NO3 — CID 91739822

IUPAC4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H20F7NO3/c1-9(2)5-4-8-26-11(24)10-6-3-7-23(10)12(25)13(16,17)14(18,19)15(20,21)22/h9-10H,3-8H2,1-2H3
InChIKeyIHQXSPLYNGYVCE-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.79
Rot. Bonds7

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

4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate (PubChem CID 91739822) has the molecular formula C15H20F7NO3 and a molecular weight of 395.32 g/mol. Its IUPAC name is 4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
PubChem CID91739822
Molecular FormulaC15H20F7NO3
Molecular Weight395.32 g/mol
Exact Mass395.13
IUPAC Name4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H20F7NO3/c1-9(2)5-4-8-26-11(24)10-6-3-7-23(10)12(25)13(16,17)14(18,19)15(20,21)22/h9-10H,3-8H2,1-2H3
InChIKeyIHQXSPLYNGYVCE-UHFFFAOYSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.79
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'}

Analyze 4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate (CID 91739822) is 4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate is CC(C)CCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is IHQXSPLYNGYVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F7NO3/c1-9(2)5-4-8-26-11(24)10-6-3-7-23(10)12(25)13(16,17)14(18,19)15(20,21)22/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate?
4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 395.32 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91739822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).