(9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde

C14H23NO2 — CID 134861394

IUPAC(9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde
SMILESCCC12CCCC(C)(CN(C(C)=O)C1)[C@H]2C=O
InChIInChI=1S/C14H23NO2/c1-4-14-7-5-6-13(3,12(14)8-16)9-15(10-14)11(2)17/h8,12H,4-7,9-10H2,1-3H3/t12-,13?,14?/m1/s1
InChIKeyYRIFWIXSDXWFDG-IYXRBSQSSA-N
MW237.34 g/mol
LogP2.25
Rot. Bonds2

About (9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde

(9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde (PubChem CID 134861394) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde.

Molecular Properties

Compound Name(9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde
PubChem CID134861394
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde
SMILESCCC12CCCC(C)(CN(C(C)=O)C1)[C@H]2C=O
InChIInChI=1S/C14H23NO2/c1-4-14-7-5-6-13(3,12(14)8-16)9-15(10-14)11(2)17/h8,12H,4-7,9-10H2,1-3H3/t12-,13?,14?/m1/s1
InChIKeyYRIFWIXSDXWFDG-IYXRBSQSSA-N
XLogP2.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 (9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde?
The IUPAC name of (9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde (CID 134861394) is (9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde.
What is the SMILES notation for (9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde?
The canonical SMILES for (9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde is CCC12CCCC(C)(CN(C(C)=O)C1)[C@H]2C=O.
What is the InChIKey of (9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde?
The InChIKey is YRIFWIXSDXWFDG-IYXRBSQSSA-N. The full InChI is InChI=1S/C14H23NO2/c1-4-14-7-5-6-13(3,12(14)8-16)9-15(10-14)11(2)17/h8,12H,4-7,9-10H2,1-3H3/t12-,13?,14?/m1/s1.
What are the key properties of (9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde?
(9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde has a molecular weight of 237.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-3-acetyl-1-ethyl-5-methyl-3-azabicyclo[3.3.1]nonane-9-carbaldehyde is sourced from PubChem (CID 134861394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).