(1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

C11H15NO2 — CID 134982686

IUPAC(1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESC=C[C@H]1[C@@H]2C(=O)N3[C@H](COC3(C)C)[C@H]12
InChIInChI=1S/C11H15NO2/c1-4-6-8-7-5-14-11(2,3)12(7)10(13)9(6)8/h4,6-9H,1,5H2,2-3H3/t6-,7-,8+,9+/m1/s1
InChIKeyXYYMFYBLJALHFC-HXFLIBJXSA-N
MW193.25 g/mol
LogP1.01
Rot. Bonds1

About (1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

(1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 134982686) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID134982686
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESC=C[C@H]1[C@@H]2C(=O)N3[C@H](COC3(C)C)[C@H]12
InChIInChI=1S/C11H15NO2/c1-4-6-8-7-5-14-11(2,3)12(7)10(13)9(6)8/h4,6-9H,1,5H2,2-3H3/t6-,7-,8+,9+/m1/s1
InChIKeyXYYMFYBLJALHFC-HXFLIBJXSA-N
XLogP1.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414577
6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734576
(1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde
CID 131196251
(6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11118079
7,7-Dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 15601878
(6R)-3-cyclohexyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 22863990
(6R)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 22863991
(6S)-3-cyclohexyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 22863993
(6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 57045113
(1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 59074997
(R)-6,6-diallyl-3,3-dimethyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 118342901
3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118342903

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 134982686) is (1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is C=C[C@H]1[C@@H]2C(=O)N3[C@H](COC3(C)C)[C@H]12.
What is the InChIKey of (1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is XYYMFYBLJALHFC-HXFLIBJXSA-N. The full InChI is InChI=1S/C11H15NO2/c1-4-6-8-7-5-14-11(2,3)12(7)10(13)9(6)8/h4,6-9H,1,5H2,2-3H3/t6-,7-,8+,9+/m1/s1.
What are the key properties of (1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 193.25 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 134982686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).