ethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate

C21H24FNO2 — CID 68935190

IUPACethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(F)CN(Cc2ccccc2)CC1Cc1ccccc1
InChIInChI=1S/C21H24FNO2/c1-2-25-20(24)21(22)16-23(14-18-11-7-4-8-12-18)15-19(21)13-17-9-5-3-6-10-17/h3-12,19H,2,13-16H2,1H3
InChIKeyUDNRWTINWVWEED-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.63
Rot. Bonds6

About ethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate

ethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate (PubChem CID 68935190) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is ethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate
PubChem CID68935190
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Nameethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(F)CN(Cc2ccccc2)CC1Cc1ccccc1
InChIInChI=1S/C21H24FNO2/c1-2-25-20(24)21(22)16-23(14-18-11-7-4-8-12-18)15-19(21)13-17-9-5-3-6-10-17/h3-12,19H,2,13-16H2,1H3
InChIKeyUDNRWTINWVWEED-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate (CID 68935190) is ethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate is CCOC(=O)C1(F)CN(Cc2ccccc2)CC1Cc1ccccc1.
What is the InChIKey of ethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate?
The InChIKey is UDNRWTINWVWEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-2-25-20(24)21(22)16-23(14-18-11-7-4-8-12-18)15-19(21)13-17-9-5-3-6-10-17/h3-12,19H,2,13-16H2,1H3.
What are the key properties of ethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate?
ethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-dibenzyl-3-fluoropyrrolidine-3-carboxylate is sourced from PubChem (CID 68935190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).