4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde

C13H23NO2 — CID 79183741

IUPAC4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde
SMILESCC1CN(CC2(C=O)CCOCC2)CC1C
InChIInChI=1S/C13H23NO2/c1-11-7-14(8-12(11)2)9-13(10-15)3-5-16-6-4-13/h10-12H,3-9H2,1-2H3
InChIKeySYJLMHSGLFLBHO-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.57
Rot. Bonds3

About 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde

4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde (PubChem CID 79183741) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde
PubChem CID79183741
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde
SMILESCC1CN(CC2(C=O)CCOCC2)CC1C
InChIInChI=1S/C13H23NO2/c1-11-7-14(8-12(11)2)9-13(10-15)3-5-16-6-4-13/h10-12H,3-9H2,1-2H3
InChIKeySYJLMHSGLFLBHO-UHFFFAOYSA-N
XLogP1.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.57
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 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde?
The IUPAC name of 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde (CID 79183741) is 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde.
What is the SMILES notation for 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde?
The canonical SMILES for 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde is CC1CN(CC2(C=O)CCOCC2)CC1C.
What is the InChIKey of 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde?
The InChIKey is SYJLMHSGLFLBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11-7-14(8-12(11)2)9-13(10-15)3-5-16-6-4-13/h10-12H,3-9H2,1-2H3.
What are the key properties of 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde?
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde has a molecular weight of 225.33 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde is sourced from PubChem (CID 79183741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).