(1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde

C12H22N2O2 — CID 88706084

IUPAC(1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde
SMILESCN(C)CCOC1C[C@H]2CC[C@@H](C1)N2C=O
InChIInChI=1S/C12H22N2O2/c1-13(2)5-6-16-12-7-10-3-4-11(8-12)14(10)9-15/h9-12H,3-8H2,1-2H3/t10-,11+,12?
InChIKeyAAIBVSMFXILZFQ-FOSCPWQOSA-N
MW226.32 g/mol
LogP0.72
Rot. Bonds5

About (1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde

(1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde (PubChem CID 88706084) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde.

Molecular Properties

Compound Name(1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde
PubChem CID88706084
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde
SMILESCN(C)CCOC1C[C@H]2CC[C@@H](C1)N2C=O
InChIInChI=1S/C12H22N2O2/c1-13(2)5-6-16-12-7-10-3-4-11(8-12)14(10)9-15/h9-12H,3-8H2,1-2H3/t10-,11+,12?
InChIKeyAAIBVSMFXILZFQ-FOSCPWQOSA-N
XLogP0.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde?
The IUPAC name of (1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde (CID 88706084) is (1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde.
What is the SMILES notation for (1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde?
The canonical SMILES for (1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde is CN(C)CCOC1C[C@H]2CC[C@@H](C1)N2C=O.
What is the InChIKey of (1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde?
The InChIKey is AAIBVSMFXILZFQ-FOSCPWQOSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-13(2)5-6-16-12-7-10-3-4-11(8-12)14(10)9-15/h9-12H,3-8H2,1-2H3/t10-,11+,12?.
What are the key properties of (1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde?
(1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde has a molecular weight of 226.32 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-(dimethylamino)ethoxy]-8-azabicyclo[3.2.1]octane-8-carbaldehyde is sourced from PubChem (CID 88706084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).