hexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate

C18H23F2NO3 — CID 91717535

IUPAChexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H23F2NO3/c1-2-3-4-5-11-24-18(23)16-7-6-10-21(16)17(22)14-9-8-13(19)12-15(14)20/h8-9,12,16H,2-7,10-11H2,1H3
InChIKeyLKJOFXOAHZWVJW-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.69
Rot. Bonds7

About hexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate

hexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91717535) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is hexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91717535
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Namehexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H23F2NO3/c1-2-3-4-5-11-24-18(23)16-7-6-10-21(16)17(22)14-9-8-13(19)12-15(14)20/h8-9,12,16H,2-7,10-11H2,1H3
InChIKeyLKJOFXOAHZWVJW-UHFFFAOYSA-N
XLogP3.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of hexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate (CID 91717535) is hexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for hexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for hexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate is CCCCCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1F.
What is the InChIKey of hexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is LKJOFXOAHZWVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-2-3-4-5-11-24-18(23)16-7-6-10-21(16)17(22)14-9-8-13(19)12-15(14)20/h8-9,12,16H,2-7,10-11H2,1H3.
What are the key properties of hexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate?
hexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 339.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91717535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).