(1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane

C18H25NO — CID 158243045

IUPAC(1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane
SMILESCc1ccc(C[C@@H]2N(C)CC[C@@]34CCCC[C@@]23O4)cc1
InChIInChI=1S/C18H25NO/c1-14-5-7-15(8-6-14)13-16-18-10-4-3-9-17(18,20-18)11-12-19(16)2/h5-8,16H,3-4,9-13H2,1-2H3/t16-,17-,18+/m0/s1
InChIKeyPHLLVSIWEMWUBG-OKZBNKHCSA-N
MW271.40 g/mol
LogP3.32
Rot. Bonds2

About (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane

(1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane (PubChem CID 158243045) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane.

Molecular Properties

Compound Name(1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane
PubChem CID158243045
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane
SMILESCc1ccc(C[C@@H]2N(C)CC[C@@]34CCCC[C@@]23O4)cc1
InChIInChI=1S/C18H25NO/c1-14-5-7-15(8-6-14)13-16-18-10-4-3-9-17(18,20-18)11-12-19(16)2/h5-8,16H,3-4,9-13H2,1-2H3/t16-,17-,18+/m0/s1
InChIKeyPHLLVSIWEMWUBG-OKZBNKHCSA-N
XLogP3.32
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane?
The IUPAC name of (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane (CID 158243045) is (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane.
What is the SMILES notation for (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane?
The canonical SMILES for (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane is Cc1ccc(C[C@@H]2N(C)CC[C@@]34CCCC[C@@]23O4)cc1.
What is the InChIKey of (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane?
The InChIKey is PHLLVSIWEMWUBG-OKZBNKHCSA-N. The full InChI is InChI=1S/C18H25NO/c1-14-5-7-15(8-6-14)13-16-18-10-4-3-9-17(18,20-18)11-12-19(16)2/h5-8,16H,3-4,9-13H2,1-2H3/t16-,17-,18+/m0/s1.
What are the key properties of (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane?
(1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane has a molecular weight of 271.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane is sourced from PubChem (CID 158243045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).