(1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane

C15H19NO3 — CID 10015519

IUPAC(1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2N(Cc2ccccc2)O1
InChIInChI=1S/C15H19NO3/c1-15(2)17-13-11-8-12(14(13)18-15)19-16(11)9-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14-/m1/s1
InChIKeyOAALGCYGQQFZOQ-ZOBORPQBSA-N
MW261.32 g/mol
LogP2.09
Rot. Bonds2

About (1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane

(1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane (PubChem CID 10015519) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane
PubChem CID10015519
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2N(Cc2ccccc2)O1
InChIInChI=1S/C15H19NO3/c1-15(2)17-13-11-8-12(14(13)18-15)19-16(11)9-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14-/m1/s1
InChIKeyOAALGCYGQQFZOQ-ZOBORPQBSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane (CID 10015519) is (1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2N(Cc2ccccc2)O1.
What is the InChIKey of (1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane?
The InChIKey is OAALGCYGQQFZOQ-ZOBORPQBSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2)17-13-11-8-12(14(13)18-15)19-16(11)9-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of (1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane?
(1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane has a molecular weight of 261.32 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-9-benzyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 10015519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).