tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate

C13H19FIN3O2 — CID 141337589

IUPACtert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(Cn2cc(I)cn2)C1
InChIInChI=1S/C13H19FIN3O2/c1-12(2,3)20-11(19)17-5-4-13(14,8-17)9-18-7-10(15)6-16-18/h6-7H,4-5,8-9H2,1-3H3
InChIKeyHXOOIOQFXNRFCR-UHFFFAOYSA-N
MW395.22 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 141337589) has the molecular formula C13H19FIN3O2 and a molecular weight of 395.22 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID141337589
Molecular FormulaC13H19FIN3O2
Molecular Weight395.22 g/mol
Exact Mass395.05
IUPAC Nametert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(Cn2cc(I)cn2)C1
InChIInChI=1S/C13H19FIN3O2/c1-12(2,3)20-11(19)17-5-4-13(14,8-17)9-18-7-10(15)6-16-18/h6-7H,4-5,8-9H2,1-3H3
InChIKeyHXOOIOQFXNRFCR-UHFFFAOYSA-N
XLogP2.84
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate (CID 141337589) is tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(Cn2cc(I)cn2)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is HXOOIOQFXNRFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FIN3O2/c1-12(2,3)20-11(19)17-5-4-13(14,8-17)9-18-7-10(15)6-16-18/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 395.22 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-[(4-iodopyrazol-1-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 141337589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).