(3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C10H14N3O2+ — CID 87255899

IUPAC(3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESC[n+]1ccn(C(=O)N2C[C@@H]3C[C@H]2CO3)c1
InChIInChI=1S/C10H14N3O2/c1-11-2-3-12(7-11)10(14)13-5-9-4-8(13)6-15-9/h2-3,7-9H,4-6H2,1H3/q+1/t8-,9-/m0/s1
InChIKeyPVYBFXNJYYHEHJ-IUCAKERBSA-N
MW208.24 g/mol
LogP-0.25
Rot. Bonds

About (3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

(3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 87255899) has the molecular formula C10H14N3O2+ and a molecular weight of 208.24 g/mol. Its IUPAC name is (3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

Compound Name(3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
PubChem CID87255899
Molecular FormulaC10H14N3O2+
Molecular Weight208.24 g/mol
Exact Mass208.11
IUPAC Name(3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESC[n+]1ccn(C(=O)N2C[C@@H]3C[C@H]2CO3)c1
InChIInChI=1S/C10H14N3O2/c1-11-2-3-12(7-11)10(14)13-5-9-4-8(13)6-15-9/h2-3,7-9H,4-6H2,1H3/q+1/t8-,9-/m0/s1
InChIKeyPVYBFXNJYYHEHJ-IUCAKERBSA-N
XLogP-0.25
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The IUPAC name of (3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 87255899) is (3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.
What is the SMILES notation for (3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The canonical SMILES for (3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is C[n+]1ccn(C(=O)N2C[C@@H]3C[C@H]2CO3)c1.
What is the InChIKey of (3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The InChIKey is PVYBFXNJYYHEHJ-IUCAKERBSA-N. The full InChI is InChI=1S/C10H14N3O2/c1-11-2-3-12(7-11)10(14)13-5-9-4-8(13)6-15-9/h2-3,7-9H,4-6H2,1H3/q+1/t8-,9-/m0/s1.
What are the key properties of (3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
(3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 208.24 g/mol, XLogP of -0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-3-ium-1-yl)-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 87255899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).