tert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate

C13H19FIN3O2 — CID 146567961

IUPACtert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2cc(I)cn2)[C@@H](F)C1
InChIInChI=1S/C13H19FIN3O2/c1-13(2,3)20-12(19)17-5-4-11(10(14)8-17)18-7-9(15)6-16-18/h6-7,10-11H,4-5,8H2,1-3H3/t10-,11-/m0/s1
InChIKeyVVOPHLNDIVUWFJ-QWRGUYRKSA-N
MW395.22 g/mol
LogP3.01
Rot. Bonds1

About tert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 146567961) has the molecular formula C13H19FIN3O2 and a molecular weight of 395.22 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate
PubChem CID146567961
Molecular FormulaC13H19FIN3O2
Molecular Weight395.22 g/mol
Exact Mass395.05
IUPAC Nametert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2cc(I)cn2)[C@@H](F)C1
InChIInChI=1S/C13H19FIN3O2/c1-13(2,3)20-12(19)17-5-4-11(10(14)8-17)18-7-9(15)6-16-18/h6-7,10-11H,4-5,8H2,1-3H3/t10-,11-/m0/s1
InChIKeyVVOPHLNDIVUWFJ-QWRGUYRKSA-N
XLogP3.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 53.01
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 (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate (CID 146567961) is tert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2cc(I)cn2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is VVOPHLNDIVUWFJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H19FIN3O2/c1-13(2,3)20-12(19)17-5-4-11(10(14)8-17)18-7-9(15)6-16-18/h6-7,10-11H,4-5,8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 395.22 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-fluoro-4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 146567961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).