tert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate

C25H24FN3O4 — CID 19023589

IUPACtert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(c2ccccc2F)C(=O)C1NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C25H24FN3O4/c1-25(2,3)33-24(32)17-14-29(20-11-7-5-9-18(20)26)23(31)21(17)28-22(30)16-12-15-8-4-6-10-19(15)27-13-16/h4-13,17,21H,14H2,1-3H3,(H,28,30)
InChIKeyPUVIFOJVCWUONL-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate

tert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate (PubChem CID 19023589) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is tert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate
PubChem CID19023589
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Nametert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(c2ccccc2F)C(=O)C1NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C25H24FN3O4/c1-25(2,3)33-24(32)17-14-29(20-11-7-5-9-18(20)26)23(31)21(17)28-22(30)16-12-15-8-4-6-10-19(15)27-13-16/h4-13,17,21H,14H2,1-3H3,(H,28,30)
InChIKeyPUVIFOJVCWUONL-UHFFFAOYSA-N
XLogP3.48
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate (CID 19023589) is tert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)C1CN(c2ccccc2F)C(=O)C1NC(=O)c1cnc2ccccc2c1.
What is the InChIKey of tert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate?
The InChIKey is PUVIFOJVCWUONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-25(2,3)33-24(32)17-14-29(20-11-7-5-9-18(20)26)23(31)21(17)28-22(30)16-12-15-8-4-6-10-19(15)27-13-16/h4-13,17,21H,14H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate?
tert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylate is sourced from PubChem (CID 19023589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).