ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C14H16FNO3 — CID 23326515

IUPACethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C14H16FNO3/c1-2-19-14(18)11-7-13(17)16(9-11)8-10-3-5-12(15)6-4-10/h3-6,11H,2,7-9H2,1H3
InChIKeyATQNUIAAJGJKPE-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.74
Rot. Bonds4

About ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 23326515) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID23326515
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C14H16FNO3/c1-2-19-14(18)11-7-13(17)16(9-11)8-10-3-5-12(15)6-4-10/h3-6,11H,2,7-9H2,1H3
InChIKeyATQNUIAAJGJKPE-UHFFFAOYSA-N
XLogP1.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 23326515) is ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CC(=O)N(Cc2ccc(F)cc2)C1.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ATQNUIAAJGJKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-2-19-14(18)11-7-13(17)16(9-11)8-10-3-5-12(15)6-4-10/h3-6,11H,2,7-9H2,1H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 265.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23326515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).