(1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane

C23H35NO — CID 11244765

IUPAC(1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)CCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)C1CCC1)C2
InChIInChI=1S/C23H35NO/c1-17(2)13-14-24-20-11-12-21(24)16-22(15-20)25-23(19-9-6-10-19)18-7-4-3-5-8-18/h3-5,7-8,17,19-23H,6,9-16H2,1-2H3/t20-,21+,22?,23?
InChIKeyDEKGRPCGHRSJBX-OIRDZHBESA-N
MW341.54 g/mol
LogP5.59
Rot. Bonds7

About (1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane

(1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane (PubChem CID 11244765) has the molecular formula C23H35NO and a molecular weight of 341.54 g/mol. Its IUPAC name is (1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane
PubChem CID11244765
Molecular FormulaC23H35NO
Molecular Weight341.54 g/mol
Exact Mass341.27
IUPAC Name(1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)CCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)C1CCC1)C2
InChIInChI=1S/C23H35NO/c1-17(2)13-14-24-20-11-12-21(24)16-22(15-20)25-23(19-9-6-10-19)18-7-4-3-5-8-18/h3-5,7-8,17,19-23H,6,9-16H2,1-2H3/t20-,21+,22?,23?
InChIKeyDEKGRPCGHRSJBX-OIRDZHBESA-N
XLogP5.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane (CID 11244765) is (1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane is CC(C)CCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)C1CCC1)C2.
What is the InChIKey of (1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is DEKGRPCGHRSJBX-OIRDZHBESA-N. The full InChI is InChI=1S/C23H35NO/c1-17(2)13-14-24-20-11-12-21(24)16-22(15-20)25-23(19-9-6-10-19)18-7-4-3-5-8-18/h3-5,7-8,17,19-23H,6,9-16H2,1-2H3/t20-,21+,22?,23?.
What are the key properties of (1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 341.54 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11244765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).