tert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C13H18FN3O2 — CID 162401328

IUPACtert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(n2cc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-12(2,3)19-11(18)16-6-9-4-13(9,8-16)17-7-10(14)5-15-17/h5,7,9H,4,6,8H2,1-3H3
InChIKeyXSRCFCWFYIDEJE-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.99
Rot. Bonds1

About tert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 162401328) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is tert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID162401328
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Nametert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(n2cc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-12(2,3)19-11(18)16-6-9-4-13(9,8-16)17-7-10(14)5-15-17/h5,7,9H,4,6,8H2,1-3H3
InChIKeyXSRCFCWFYIDEJE-UHFFFAOYSA-N
XLogP1.99
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 162401328) is tert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC2(n2cc(F)cn2)C1.
What is the InChIKey of tert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is XSRCFCWFYIDEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-12(2,3)19-11(18)16-6-9-4-13(9,8-16)17-7-10(14)5-15-17/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of tert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-fluoropyrazol-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 162401328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).