[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone

C15H19FN4O2 — CID 155544111

IUPAC[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@@H]1O2)N1CCCC1
InChIInChI=1S/C15H19FN4O2/c16-10-6-17-15(18-7-10)20-8-11-5-12(13(9-20)22-11)14(21)19-3-1-2-4-19/h6-7,11-13H,1-5,8-9H2/t11-,12-,13-/m0/s1
InChIKeyBDWUUHIYEOVBGR-AVGNSLFASA-N
MW306.34 g/mol
LogP0.83
Rot. Bonds2

About [(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone

[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 155544111) has the molecular formula C15H19FN4O2 and a molecular weight of 306.34 g/mol. Its IUPAC name is [(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID155544111
Molecular FormulaC15H19FN4O2
Molecular Weight306.34 g/mol
Exact Mass306.15
IUPAC Name[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@@H]1O2)N1CCCC1
InChIInChI=1S/C15H19FN4O2/c16-10-6-17-15(18-7-10)20-8-11-5-12(13(9-20)22-11)14(21)19-3-1-2-4-19/h6-7,11-13H,1-5,8-9H2/t11-,12-,13-/m0/s1
InChIKeyBDWUUHIYEOVBGR-AVGNSLFASA-N
XLogP0.83
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (CID 155544111) is [(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone is O=C([C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@@H]1O2)N1CCCC1.
What is the InChIKey of [(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BDWUUHIYEOVBGR-AVGNSLFASA-N. The full InChI is InChI=1S/C15H19FN4O2/c16-10-6-17-15(18-7-10)20-8-11-5-12(13(9-20)22-11)14(21)19-3-1-2-4-19/h6-7,11-13H,1-5,8-9H2/t11-,12-,13-/m0/s1.
What are the key properties of [(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 306.34 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 155544111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).