tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate

C15H18FNO3 — CID 21350374

IUPACtert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C15H18FNO3/c1-15(2,3)20-14(19)17-9-11(8-13(17)18)10-4-6-12(16)7-5-10/h4-7,11H,8-9H2,1-3H3
InChIKeyWSEFIJKKQFZVED-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.08
Rot. Bonds1

About tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate

tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 21350374) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID21350374
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Nametert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C15H18FNO3/c1-15(2,3)20-14(19)17-9-11(8-13(17)18)10-4-6-12(16)7-5-10/h4-7,11H,8-9H2,1-3H3
InChIKeyWSEFIJKKQFZVED-UHFFFAOYSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate (CID 21350374) is tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(F)cc2)CC1=O.
What is the InChIKey of tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is WSEFIJKKQFZVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-15(2,3)20-14(19)17-9-11(8-13(17)18)10-4-6-12(16)7-5-10/h4-7,11H,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 279.31 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 21350374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).