tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate

C15H20FN3O3 — CID 122590919

IUPACtert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(F)nc2)C1
InChIInChI=1S/C15H20FN3O3/c1-15(2,3)22-14(21)19-7-6-11(9-19)18-13(20)10-4-5-12(16)17-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,20)
InChIKeyZEUYWDMBVKLFES-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.96
Rot. Bonds2

About tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 122590919) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID122590919
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Nametert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(F)nc2)C1
InChIInChI=1S/C15H20FN3O3/c1-15(2,3)22-14(21)19-7-6-11(9-19)18-13(20)10-4-5-12(16)17-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,20)
InChIKeyZEUYWDMBVKLFES-UHFFFAOYSA-N
XLogP1.96
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate (CID 122590919) is tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(F)nc2)C1.
What is the InChIKey of tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is ZEUYWDMBVKLFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O3/c1-15(2,3)22-14(21)19-7-6-11(9-19)18-13(20)10-4-5-12(16)17-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122590919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).