tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate

C13H20FN3O2 — CID 170042229

IUPACtert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]ncc2F)CC1
InChIInChI=1S/C13H20FN3O2/c1-13(2,3)19-12(18)17-6-4-9(5-7-17)11-10(14)8-15-16-11/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyAYZGTMMNPIMFQF-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.66
Rot. Bonds1

About tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate

tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate (PubChem CID 170042229) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate
PubChem CID170042229
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Nametert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]ncc2F)CC1
InChIInChI=1S/C13H20FN3O2/c1-13(2,3)19-12(18)17-6-4-9(5-7-17)11-10(14)8-15-16-11/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyAYZGTMMNPIMFQF-UHFFFAOYSA-N
XLogP2.66
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate (CID 170042229) is tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[nH]ncc2F)CC1.
What is the InChIKey of tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate?
The InChIKey is AYZGTMMNPIMFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-13(2,3)19-12(18)17-6-4-9(5-7-17)11-10(14)8-15-16-11/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 170042229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).