(1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one

C13H19NO2 — CID 11031420

IUPAC(1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
SMILESC[C@H]1N=C2[C@H]3CC[C@@](C)([C@@H]2OC1=O)C3(C)C
InChIInChI=1S/C13H19NO2/c1-7-11(15)16-10-9(14-7)8-5-6-13(10,4)12(8,2)3/h7-8,10H,5-6H2,1-4H3/t7-,8-,10-,13+/m1/s1
InChIKeyFQGPPONVHDEADI-PPJAJKPTSA-N
MW221.30 g/mol
LogP2.20
Rot. Bonds

About (1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one

(1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one (PubChem CID 11031420) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one.

Molecular Properties

Compound Name(1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
PubChem CID11031420
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
SMILESC[C@H]1N=C2[C@H]3CC[C@@](C)([C@@H]2OC1=O)C3(C)C
InChIInChI=1S/C13H19NO2/c1-7-11(15)16-10-9(14-7)8-5-6-13(10,4)12(8,2)3/h7-8,10H,5-6H2,1-4H3/t7-,8-,10-,13+/m1/s1
InChIKeyFQGPPONVHDEADI-PPJAJKPTSA-N
XLogP2.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 134941643
(1R,2S,5R,8S)-5-benzyl-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 11652523
(1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one
CID 130754394
(1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 11709816
(1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 134987418
(3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 124853382
(3R,3aR,5aR,8R,9bR)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 138394739
(1S,8R)-1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-5-en-4-one
CID 91747674
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The IUPAC name of (1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one (CID 11031420) is (1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one.
What is the SMILES notation for (1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The canonical SMILES for (1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one is C[C@H]1N=C2[C@H]3CC[C@@](C)([C@@H]2OC1=O)C3(C)C.
What is the InChIKey of (1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The InChIKey is FQGPPONVHDEADI-PPJAJKPTSA-N. The full InChI is InChI=1S/C13H19NO2/c1-7-11(15)16-10-9(14-7)8-5-6-13(10,4)12(8,2)3/h7-8,10H,5-6H2,1-4H3/t7-,8-,10-,13+/m1/s1.
What are the key properties of (1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
(1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one has a molecular weight of 221.30 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one is sourced from PubChem (CID 11031420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).