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

C20H27F2NO3 — CID 91717537

IUPACoctyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C20H27F2NO3/c1-2-3-4-5-6-7-13-26-20(25)18-9-8-12-23(18)19(24)16-11-10-15(21)14-17(16)22/h10-11,14,18H,2-9,12-13H2,1H3
InChIKeyMDDQYQWFMKKVRK-UHFFFAOYSA-N
MW367.44 g/mol
LogP4.47
Rot. Bonds9

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

octyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91717537) has the molecular formula C20H27F2NO3 and a molecular weight of 367.44 g/mol. Its IUPAC name is octyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameoctyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91717537
Molecular FormulaC20H27F2NO3
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Nameoctyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C20H27F2NO3/c1-2-3-4-5-6-7-13-26-20(25)18-9-8-12-23(18)19(24)16-11-10-15(21)14-17(16)22/h10-11,14,18H,2-9,12-13H2,1H3
InChIKeyMDDQYQWFMKKVRK-UHFFFAOYSA-N
XLogP4.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.47
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 octyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of octyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate (CID 91717537) is octyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for octyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for octyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate is CCCCCCCCOC(=O)C1CCCN1C(=O)c1ccc(F)cc1F.
What is the InChIKey of octyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is MDDQYQWFMKKVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2NO3/c1-2-3-4-5-6-7-13-26-20(25)18-9-8-12-23(18)19(24)16-11-10-15(21)14-17(16)22/h10-11,14,18H,2-9,12-13H2,1H3.
What are the key properties of octyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate?
octyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 367.44 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91717537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).