tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

C14H20BrN3O2 — CID 163463463

IUPACtert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CC2n1ccc(Br)n1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)17-8-9-6-10(17)7-11(9)18-5-4-12(15)16-18/h4-5,9-11H,6-8H2,1-3H3
InChIKeyARTNWYXLQJVRAH-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 163463463) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID163463463
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Nametert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CC2n1ccc(Br)n1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)17-8-9-6-10(17)7-11(9)18-5-4-12(15)16-18/h4-5,9-11H,6-8H2,1-3H3
InChIKeyARTNWYXLQJVRAH-UHFFFAOYSA-N
XLogP3.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 174986679
tert-butyl (1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 28820406
tert-butyl 5-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118798039
tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906366
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl 5-[5-(2-bromoacetyl)thiophen-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 176571914
tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86330913
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170928400
2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 165438874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 163463463) is tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CC2n1ccc(Br)n1.
What is the InChIKey of tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ARTNWYXLQJVRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)17-8-9-6-10(17)7-11(9)18-5-4-12(15)16-18/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 342.24 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 163463463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).