(1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane

C17H25NO4 — CID 89274283

IUPAC(1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane
SMILESCOCOc1cc(C)ccc1OC1C[C@H]2CCC[C@@H](C1)N2O
InChIInChI=1S/C17H25NO4/c1-12-6-7-16(17(8-12)21-11-20-2)22-15-9-13-4-3-5-14(10-15)18(13)19/h6-8,13-15,19H,3-5,9-11H2,1-2H3/t13-,14+,15?
InChIKeyFDKOLTLMTDMMQY-YIONKMFJSA-N
MW307.39 g/mol
LogP3.13
Rot. Bonds5

About (1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane

(1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane (PubChem CID 89274283) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane
PubChem CID89274283
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane
SMILESCOCOc1cc(C)ccc1OC1C[C@H]2CCC[C@@H](C1)N2O
InChIInChI=1S/C17H25NO4/c1-12-6-7-16(17(8-12)21-11-20-2)22-15-9-13-4-3-5-14(10-15)18(13)19/h6-8,13-15,19H,3-5,9-11H2,1-2H3/t13-,14+,15?
InChIKeyFDKOLTLMTDMMQY-YIONKMFJSA-N
XLogP3.13
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane (CID 89274283) is (1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane is COCOc1cc(C)ccc1OC1C[C@H]2CCC[C@@H](C1)N2O.
What is the InChIKey of (1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane?
The InChIKey is FDKOLTLMTDMMQY-YIONKMFJSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12-6-7-16(17(8-12)21-11-20-2)22-15-9-13-4-3-5-14(10-15)18(13)19/h6-8,13-15,19H,3-5,9-11H2,1-2H3/t13-,14+,15?.
What are the key properties of (1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane?
(1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane has a molecular weight of 307.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 89274283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).