tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate

C18H30BrN4O2+ — CID 67084539

IUPACtert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C2CCCNC2)CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C18H30BrN4O2/c1-18(2,3)25-17(24)23(16-5-4-8-20-12-16)9-6-15(7-10-23)22-13-14(19)11-21-22/h11,13,15-16,20H,4-10,12H2,1-3H3/q+1
InChIKeyNWXKNLYNCPKPSX-UHFFFAOYSA-N
MW414.37 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate

tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate (PubChem CID 67084539) has the molecular formula C18H30BrN4O2+ and a molecular weight of 414.37 g/mol. Its IUPAC name is tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate
PubChem CID67084539
Molecular FormulaC18H30BrN4O2+
Molecular Weight414.37 g/mol
Exact Mass413.15
IUPAC Nametert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C2CCCNC2)CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C18H30BrN4O2/c1-18(2,3)25-17(24)23(16-5-4-8-20-12-16)9-6-15(7-10-23)22-13-14(19)11-21-22/h11,13,15-16,20H,4-10,12H2,1-3H3/q+1
InChIKeyNWXKNLYNCPKPSX-UHFFFAOYSA-N
XLogP3.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate (CID 67084539) is tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1(C2CCCNC2)CCC(n2cc(Br)cn2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate?
The InChIKey is NWXKNLYNCPKPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrN4O2/c1-18(2,3)25-17(24)23(16-5-4-8-20-12-16)9-6-15(7-10-23)22-13-14(19)11-21-22/h11,13,15-16,20H,4-10,12H2,1-3H3/q+1.
What are the key properties of tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate?
tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate has a molecular weight of 414.37 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromopyrazol-1-yl)-1-piperidin-3-ylpiperidin-1-ium-1-carboxylate is sourced from PubChem (CID 67084539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).