(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

C20H25NO2 — CID 11652523

IUPAC(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
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H]1OC(=O)[C@@](C)(Cc3ccccc3)N=C21
InChIInChI=1S/C20H25NO2/c1-18(2)14-10-11-19(18,3)16-15(14)21-20(4,17(22)23-16)12-13-8-6-5-7-9-13/h5-9,14,16H,10-12H2,1-4H3/t14-,16-,19+,20-/m1/s1
InChIKeyXLXMGRZQAHJPLQ-BXIUTXANSA-N
MW311.42 g/mol
LogP3.81
Rot. Bonds2

About (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

(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 (PubChem CID 11652523) has the molecular formula C20H25NO2 and a molecular weight of 311.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11652523
Molecular FormulaC20H25NO2
Molecular Weight311.42 g/mol
Exact Mass311.19
IUPAC Name(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
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H]1OC(=O)[C@@](C)(Cc3ccccc3)N=C21
InChIInChI=1S/C20H25NO2/c1-18(2)14-10-11-19(18,3)16-15(14)21-20(4,17(22)23-16)12-13-8-6-5-7-9-13/h5-9,14,16H,10-12H2,1-4H3/t14-,16-,19+,20-/m1/s1
InChIKeyXLXMGRZQAHJPLQ-BXIUTXANSA-N
XLogP3.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one
CID 10013127
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
(4R)-4-benzyl-2-(4-bromophenyl)-4-methyl-1,3-oxazol-5-one
CID 165350179
3-benzyl-3-methyloxiran-2-amine
CID 130712281
3,3-dimethyl-6-phenyloxan-2-one
CID 171853852
1-benzyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
CID 166504835
1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 2750794
(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 124527996
(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 706721
(3S)-3-benzyl-3-[(1S)-1-hydroxyethyl]oxolan-2-one
CID 101174342
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]1OC(=O)[C@@](C)(Cc3ccccc3)N=C21.
What is the InChIKey of (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?
The InChIKey is XLXMGRZQAHJPLQ-BXIUTXANSA-N. The full InChI is InChI=1S/C20H25NO2/c1-18(2)14-10-11-19(18,3)16-15(14)21-20(4,17(22)23-16)12-13-8-6-5-7-9-13/h5-9,14,16H,10-12H2,1-4H3/t14-,16-,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 311.42 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11652523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).