[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone

C12H21N3O — CID 72696127

IUPAC[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C12H21N3O/c16-12(14-3-1-2-4-14)15-8-10-5-11(9-15)7-13-6-10/h10-11,13H,1-9H2/t10-,11+
InChIKeyUPSLIVIDGRNKID-PHIMTYICSA-N
MW223.32 g/mol
LogP0.74
Rot. Bonds

About [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone

[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 72696127) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID72696127
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C12H21N3O/c16-12(14-3-1-2-4-14)15-8-10-5-11(9-15)7-13-6-10/h10-11,13H,1-9H2/t10-,11+
InChIKeyUPSLIVIDGRNKID-PHIMTYICSA-N
XLogP0.74
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone (CID 72696127) is [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.
What is the InChIKey of [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UPSLIVIDGRNKID-PHIMTYICSA-N. The full InChI is InChI=1S/C12H21N3O/c16-12(14-3-1-2-4-14)15-8-10-5-11(9-15)7-13-6-10/h10-11,13H,1-9H2/t10-,11+.
What are the key properties of [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone?
[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 223.32 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 72696127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).