ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate

C23H26F2N2O3 — CID 163295375

IUPACethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)N1CCC(N(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C23H26F2N2O3/c1-2-30-22(29)23(24,25)21(28)26-14-13-20(17-26)27(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3
InChIKeyPEDXDBAENIKQGN-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.49
Rot. Bonds8

About ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate

ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate (PubChem CID 163295375) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate
PubChem CID163295375
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Nameethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)N1CCC(N(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C23H26F2N2O3/c1-2-30-22(29)23(24,25)21(28)26-14-13-20(17-26)27(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3
InChIKeyPEDXDBAENIKQGN-UHFFFAOYSA-N
XLogP3.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate (CID 163295375) is ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)N1CCC(N(Cc2ccccc2)Cc2ccccc2)C1.
What is the InChIKey of ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate?
The InChIKey is PEDXDBAENIKQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-2-30-22(29)23(24,25)21(28)26-14-13-20(17-26)27(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3.
What are the key properties of ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate?
ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate has a molecular weight of 416.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 163295375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).