[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone

C10H14F2N2O — CID 67130766

IUPAC[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone
SMILESO=C(C1CC1(F)F)N1C[C@@H]2CN[C@@H](C2)C1
InChIInChI=1S/C10H14F2N2O/c11-10(12)2-8(10)9(15)14-4-6-1-7(5-14)13-3-6/h6-8,13H,1-5H2/t6-,7-,8?/m0/s1
InChIKeyHTGODFXSZLXEKS-WPZUCAASSA-N
MW216.23 g/mol
LogP0.46
Rot. Bonds1

About [(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone

[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone (PubChem CID 67130766) has the molecular formula C10H14F2N2O and a molecular weight of 216.23 g/mol. Its IUPAC name is [(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone.

Molecular Properties

Compound Name[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone
PubChem CID67130766
Molecular FormulaC10H14F2N2O
Molecular Weight216.23 g/mol
Exact Mass216.11
IUPAC Name[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone
SMILESO=C(C1CC1(F)F)N1C[C@@H]2CN[C@@H](C2)C1
InChIInChI=1S/C10H14F2N2O/c11-10(12)2-8(10)9(15)14-4-6-1-7(5-14)13-3-6/h6-8,13H,1-5H2/t6-,7-,8?/m0/s1
InChIKeyHTGODFXSZLXEKS-WPZUCAASSA-N
XLogP0.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclopropyl(3,6-diazabicyclo[3.2.1]octan-3-yl)methanone
CID 58488107
cyclopropyl-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 71450171
Cyclopropyl(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone
CID 84076119
cyclopropyl-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 71451994
[(1R)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 45110656
[(1R)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 45110657
[(1S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 45110658
[(1S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 45110659
[(1R)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 45111236
[(1R)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 45111237
[(1S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 45111238
[(1S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 45111239

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone?
The IUPAC name of [(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone (CID 67130766) is [(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone.
What is the SMILES notation for [(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone?
The canonical SMILES for [(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone is O=C(C1CC1(F)F)N1C[C@@H]2CN[C@@H](C2)C1.
What is the InChIKey of [(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone?
The InChIKey is HTGODFXSZLXEKS-WPZUCAASSA-N. The full InChI is InChI=1S/C10H14F2N2O/c11-10(12)2-8(10)9(15)14-4-6-1-7(5-14)13-3-6/h6-8,13H,1-5H2/t6-,7-,8?/m0/s1.
What are the key properties of [(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone?
[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone has a molecular weight of 216.23 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(2,2-difluorocyclopropyl)methanone is sourced from PubChem (CID 67130766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).