3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one

C12H15NO3 — CID 10878710

IUPAC3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C12H15NO3/c14-11(13-5-6-16-12(13)15)10-7-8-1-3-9(10)4-2-8/h1,3,8-10H,2,4-7H2/t8-,9+,10-/m0/s1
InChIKeyQMRIROGCUYDGCC-AEJSXWLSSA-N
MW221.26 g/mol
LogP1.57
Rot. Bonds1

About 3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one

3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 10878710) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
PubChem CID10878710
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C12H15NO3/c14-11(13-5-6-16-12(13)15)10-7-8-1-3-9(10)4-2-8/h1,3,8-10H,2,4-7H2/t8-,9+,10-/m0/s1
InChIKeyQMRIROGCUYDGCC-AEJSXWLSSA-N
XLogP1.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one (CID 10878710) is 3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one is O=C1OCCN1C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of 3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is QMRIROGCUYDGCC-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H15NO3/c14-11(13-5-6-16-12(13)15)10-7-8-1-3-9(10)4-2-8/h1,3,8-10H,2,4-7H2/t8-,9+,10-/m0/s1.
What are the key properties of 3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one?
3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 221.26 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10878710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).