5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile

C12H13N3O2 — CID 59361674

IUPAC5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile
SMILESN#Cc1coc(C(=O)N2C[C@H]3CN[C@H](C3)C2)c1
InChIInChI=1S/C12H13N3O2/c13-3-8-2-11(17-7-8)12(16)15-5-9-1-10(6-15)14-4-9/h2,7,9-10,14H,1,4-6H2/t9-,10-/m1/s1
InChIKeyWPFMJZKCKXJHAK-NXEZZACHSA-N
MW231.25 g/mol
LogP0.59
Rot. Bonds1

About 5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile

5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile (PubChem CID 59361674) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile.

Molecular Properties

Compound Name5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile
PubChem CID59361674
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile
SMILESN#Cc1coc(C(=O)N2C[C@H]3CN[C@H](C3)C2)c1
InChIInChI=1S/C12H13N3O2/c13-3-8-2-11(17-7-8)12(16)15-5-9-1-10(6-15)14-4-9/h2,7,9-10,14H,1,4-6H2/t9-,10-/m1/s1
InChIKeyWPFMJZKCKXJHAK-NXEZZACHSA-N
XLogP0.59
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile?
The IUPAC name of 5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile (CID 59361674) is 5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile.
What is the SMILES notation for 5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile?
The canonical SMILES for 5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile is N#Cc1coc(C(=O)N2C[C@H]3CN[C@H](C3)C2)c1.
What is the InChIKey of 5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile?
The InChIKey is WPFMJZKCKXJHAK-NXEZZACHSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-3-8-2-11(17-7-8)12(16)15-5-9-1-10(6-15)14-4-9/h2,7,9-10,14H,1,4-6H2/t9-,10-/m1/s1.
What are the key properties of 5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile?
5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile has a molecular weight of 231.25 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]furan-3-carbonitrile is sourced from PubChem (CID 59361674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).