(1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde

C14H23NO2 — CID 12033481

IUPAC(1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde
SMILESCC(=O)N1C[C@@]2(C)CC(C)(C=O)C[C@@](C)(C1)C2
InChIInChI=1S/C14H23NO2/c1-11(17)15-8-12(2)5-13(3,9-15)7-14(4,6-12)10-16/h10H,5-9H2,1-4H3/t12-,13+,14?
InChIKeyGDYOFMFPTIMBAP-PBWFPOADSA-N
MW237.34 g/mol
LogP2.25
Rot. Bonds1

About (1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde

(1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde (PubChem CID 12033481) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde
PubChem CID12033481
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde
SMILESCC(=O)N1C[C@@]2(C)CC(C)(C=O)C[C@@](C)(C1)C2
InChIInChI=1S/C14H23NO2/c1-11(17)15-8-12(2)5-13(3,9-15)7-14(4,6-12)10-16/h10H,5-9H2,1-4H3/t12-,13+,14?
InChIKeyGDYOFMFPTIMBAP-PBWFPOADSA-N
XLogP2.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde?
The IUPAC name of (1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde (CID 12033481) is (1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde.
What is the SMILES notation for (1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde?
The canonical SMILES for (1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde is CC(=O)N1C[C@@]2(C)CC(C)(C=O)C[C@@](C)(C1)C2.
What is the InChIKey of (1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde?
The InChIKey is GDYOFMFPTIMBAP-PBWFPOADSA-N. The full InChI is InChI=1S/C14H23NO2/c1-11(17)15-8-12(2)5-13(3,9-15)7-14(4,6-12)10-16/h10H,5-9H2,1-4H3/t12-,13+,14?.
What are the key properties of (1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde?
(1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde has a molecular weight of 237.34 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-acetyl-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-7-carbaldehyde is sourced from PubChem (CID 12033481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).