(2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one

C14H22N4O — CID 125447708

IUPAC(2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCC[C@H](C(=O)N1C[C@H]2CC[C@@H](C1)C2N)n1cccn1
InChIInChI=1S/C14H22N4O/c1-2-12(18-7-3-6-16-18)14(19)17-8-10-4-5-11(9-17)13(10)15/h3,6-7,10-13H,2,4-5,8-9,15H2,1H3/t10-,11+,12-,13?/m1/s1
InChIKeyJZPQIMFJEGUUQG-DAAZQVBGSA-N
MW262.36 g/mol
LogP1.03
Rot. Bonds3

About (2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one

(2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one (PubChem CID 125447708) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one
PubChem CID125447708
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCC[C@H](C(=O)N1C[C@H]2CC[C@@H](C1)C2N)n1cccn1
InChIInChI=1S/C14H22N4O/c1-2-12(18-7-3-6-16-18)14(19)17-8-10-4-5-11(9-17)13(10)15/h3,6-7,10-13H,2,4-5,8-9,15H2,1H3/t10-,11+,12-,13?/m1/s1
InChIKeyJZPQIMFJEGUUQG-DAAZQVBGSA-N
XLogP1.03
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one?
The IUPAC name of (2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one (CID 125447708) is (2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for (2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one?
The canonical SMILES for (2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one is CC[C@H](C(=O)N1C[C@H]2CC[C@@H](C1)C2N)n1cccn1.
What is the InChIKey of (2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one?
The InChIKey is JZPQIMFJEGUUQG-DAAZQVBGSA-N. The full InChI is InChI=1S/C14H22N4O/c1-2-12(18-7-3-6-16-18)14(19)17-8-10-4-5-11(9-17)13(10)15/h3,6-7,10-13H,2,4-5,8-9,15H2,1H3/t10-,11+,12-,13?/m1/s1.
What are the key properties of (2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one?
(2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one has a molecular weight of 262.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 125447708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).