(1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

C17H21NO — CID 98114076

IUPAC(1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESCc1cc(C)c(C2=NO[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)c(C)c1
InChIInChI=1S/C17H21NO/c1-9-6-10(2)14(11(3)7-9)16-15-12-4-5-13(8-12)17(15)19-18-16/h6-7,12-13,15,17H,4-5,8H2,1-3H3/t12-,13-,15-,17-/m1/s1
InChIKeyWKLZNTYMDOPBSE-GKLJAUDBSA-N
MW255.36 g/mol
LogP3.76
Rot. Bonds1

About (1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

(1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 98114076) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name(1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID98114076
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESCc1cc(C)c(C2=NO[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)c(C)c1
InChIInChI=1S/C17H21NO/c1-9-6-10(2)14(11(3)7-9)16-15-12-4-5-13(8-12)17(15)19-18-16/h6-7,12-13,15,17H,4-5,8H2,1-3H3/t12-,13-,15-,17-/m1/s1
InChIKeyWKLZNTYMDOPBSE-GKLJAUDBSA-N
XLogP3.76
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,6S,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 98114078
(1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
CID 10514398
(1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene
CID 10539146
(1R,2R,6R,7S)-5-(4-chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 154808152
methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 11522756
(3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol
CID 10731039
2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile
CID 4901230
(3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 10562093
[(4S,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]methanol
CID 15529148
3-(2,4,6-trimethylphenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
CID 71398410
(4S,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 102186329
(4R,5R)-5-tert-butyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 11536579

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of (1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (CID 98114076) is (1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.
What is the SMILES notation for (1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for (1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is Cc1cc(C)c(C2=NO[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)c(C)c1.
What is the InChIKey of (1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is WKLZNTYMDOPBSE-GKLJAUDBSA-N. The full InChI is InChI=1S/C17H21NO/c1-9-6-10(2)14(11(3)7-9)16-15-12-4-5-13(8-12)17(15)19-18-16/h6-7,12-13,15,17H,4-5,8H2,1-3H3/t12-,13-,15-,17-/m1/s1.
What are the key properties of (1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
(1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 255.36 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 98114076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).