(1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane

C15H19NO3 — CID 135066208

IUPAC(1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane
SMILESCC1(C)O[C@H]2O[C@H]3CN(Cc4ccccc4)[C@H]3[C@H]2O1
InChIInChI=1S/C15H19NO3/c1-15(2)18-13-12-11(17-14(13)19-15)9-16(12)8-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14+/m0/s1
InChIKeyIKVLBXQFAVAWMT-REWJHTLYSA-N
MW261.32 g/mol
LogP1.75
Rot. Bonds2

About (1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane

(1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane (PubChem CID 135066208) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane.

Molecular Properties

Compound Name(1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane
PubChem CID135066208
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane
SMILESCC1(C)O[C@H]2O[C@H]3CN(Cc4ccccc4)[C@H]3[C@H]2O1
InChIInChI=1S/C15H19NO3/c1-15(2)18-13-12-11(17-14(13)19-15)9-16(12)8-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14+/m0/s1
InChIKeyIKVLBXQFAVAWMT-REWJHTLYSA-N
XLogP1.75
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10858312
(1R,2R,6R,10R)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane
CID 10692883
(2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 70308382
[(2R,3R,6R,6aS)-2-acetyloxy-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl] acetate
CID 70310665
11-Benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 77817469
(1S,2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 143593798
(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol
CID 11277740
(1S,2S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane
CID 135065060
[(1S,2S,4S,5R,7S)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-4-yl]methoxy-tert-butyl-dimethylsilane
CID 135066209
(1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene
CID 162416170
(3aS,4R,6aR)-5-benzyl-2,2,4-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 177698840
(1S,2S,6S,10S)-8-benzhydryl-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-azatricyclo[8.3.0.02,6]tridecane
CID 10764014

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane?
The IUPAC name of (1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane (CID 135066208) is (1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane.
What is the SMILES notation for (1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane?
The canonical SMILES for (1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane is CC1(C)O[C@H]2O[C@H]3CN(Cc4ccccc4)[C@H]3[C@H]2O1.
What is the InChIKey of (1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane?
The InChIKey is IKVLBXQFAVAWMT-REWJHTLYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2)18-13-12-11(17-14(13)19-15)9-16(12)8-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of (1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane?
(1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane has a molecular weight of 261.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,7R)-3-benzyl-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decane is sourced from PubChem (CID 135066208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).