3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal

C15H21NO2 — CID 103538767

IUPAC3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal
SMILESCOC1CCN(CC(C)(C=O)c2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-15(12-17,13-6-4-3-5-7-13)11-16-9-8-14(10-16)18-2/h3-7,12,14H,8-11H2,1-2H3
InChIKeyVPKCAQYAWOJTLR-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.86
Rot. Bonds5

About 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal

3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal (PubChem CID 103538767) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal.

Molecular Properties

Compound Name3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal
PubChem CID103538767
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal
SMILESCOC1CCN(CC(C)(C=O)c2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-15(12-17,13-6-4-3-5-7-13)11-16-9-8-14(10-16)18-2/h3-7,12,14H,8-11H2,1-2H3
InChIKeyVPKCAQYAWOJTLR-UHFFFAOYSA-N
XLogP1.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal
CID 102966874
3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanoic acid
CID 103539211
3-(3-ethoxypiperidin-1-yl)-2-methyl-2-phenylpropanal
CID 62277790
3-(4-ethylpiperazin-1-yl)-2-methyl-2-phenylpropanal
CID 62278646
3-(3-methoxypiperidin-1-yl)-2-methyl-2-phenylpropan-1-ol
CID 102967569
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
2-(ethylamino)-3-(3-methoxypyrrolidin-1-yl)-2-phenylpropanenitrile
CID 103537792
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-2-phenylpropanal
CID 62275976
4-(3-methoxypyrrolidin-1-yl)-2-(methylamino)-2-phenylbutanamide
CID 103538046
3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropan-1-ol
CID 103539225
3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-methyl-2-phenylpropanal
CID 102936299
4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 103531272

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal?
The IUPAC name of 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal (CID 103538767) is 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal.
What is the SMILES notation for 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal?
The canonical SMILES for 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal is COC1CCN(CC(C)(C=O)c2ccccc2)C1.
What is the InChIKey of 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal?
The InChIKey is VPKCAQYAWOJTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(12-17,13-6-4-3-5-7-13)11-16-9-8-14(10-16)18-2/h3-7,12,14H,8-11H2,1-2H3.
What are the key properties of 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal?
3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal has a molecular weight of 247.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal is sourced from PubChem (CID 103538767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).