(2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene

C17H21NO2 — CID 71574118

IUPAC(2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene
SMILESC[C@@]1(CCOCc2ccccc2)C2CON=C2[C@H]2C[C@H]21
InChIInChI=1S/C17H21NO2/c1-17(7-8-19-10-12-5-3-2-4-6-12)14-9-13(14)16-15(17)11-20-18-16/h2-6,13-15H,7-11H2,1H3/t13-,14+,15?,17-/m0/s1
InChIKeyKRUOKILCSMEGNF-MYSGWJLTSA-N
MW271.36 g/mol
LogP3.25
Rot. Bonds5

About (2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene

(2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene (PubChem CID 71574118) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene.

Molecular Properties

Compound Name(2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene
PubChem CID71574118
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene
SMILESC[C@@]1(CCOCc2ccccc2)C2CON=C2[C@H]2C[C@H]21
InChIInChI=1S/C17H21NO2/c1-17(7-8-19-10-12-5-3-2-4-6-12)14-9-13(14)16-15(17)11-20-18-16/h2-6,13-15H,7-11H2,1H3/t13-,14+,15?,17-/m0/s1
InChIKeyKRUOKILCSMEGNF-MYSGWJLTSA-N
XLogP3.25
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene?
The IUPAC name of (2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene (CID 71574118) is (2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene.
What is the SMILES notation for (2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene?
The canonical SMILES for (2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene is C[C@@]1(CCOCc2ccccc2)C2CON=C2[C@H]2C[C@H]21.
What is the InChIKey of (2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene?
The InChIKey is KRUOKILCSMEGNF-MYSGWJLTSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(7-8-19-10-12-5-3-2-4-6-12)14-9-13(14)16-15(17)11-20-18-16/h2-6,13-15H,7-11H2,1H3/t13-,14+,15?,17-/m0/s1.
What are the key properties of (2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene?
(2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene has a molecular weight of 271.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-5-methyl-5-(2-phenylmethoxyethyl)-8-oxa-9-azatricyclo[4.3.0.02,4]non-1(9)-ene is sourced from PubChem (CID 71574118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).