(1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane

C18H27NO2 — CID 58479333

IUPAC(1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)c(COC(C)C)c1
InChIInChI=1S/C18H27NO2/c1-12(2)20-11-14-8-13(3)4-7-18(14)21-17-9-15-5-6-16(10-17)19-15/h4,7-8,12,15-17,19H,5-6,9-11H2,1-3H3/t15-,16+,17?
InChIKeyDQESAGGBKUAENF-SJPCQFCGSA-N
MW289.42 g/mol
LogP3.58
Rot. Bonds5

About (1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane

(1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane (PubChem CID 58479333) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane
PubChem CID58479333
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)c(COC(C)C)c1
InChIInChI=1S/C18H27NO2/c1-12(2)20-11-14-8-13(3)4-7-18(14)21-17-9-15-5-6-16(10-17)19-15/h4,7-8,12,15-17,19H,5-6,9-11H2,1-3H3/t15-,16+,17?
InChIKeyDQESAGGBKUAENF-SJPCQFCGSA-N
XLogP3.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane (CID 58479333) is (1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane is Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)c(COC(C)C)c1.
What is the InChIKey of (1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is DQESAGGBKUAENF-SJPCQFCGSA-N. The full InChI is InChI=1S/C18H27NO2/c1-12(2)20-11-14-8-13(3)4-7-18(14)21-17-9-15-5-6-16(10-17)19-15/h4,7-8,12,15-17,19H,5-6,9-11H2,1-3H3/t15-,16+,17?.
What are the key properties of (1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 289.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58479333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).