3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde

C13H23NO3 — CID 102789425

IUPAC3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde
SMILESCC1CCN(CC2(C=O)CCCOC2)C1CO
InChIInChI=1S/C13H23NO3/c1-11-3-5-14(12(11)7-15)8-13(9-16)4-2-6-17-10-13/h9,11-12,15H,2-8,10H2,1H3
InChIKeyHXJBOEUOHGZPPQ-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.68
Rot. Bonds4

About 3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde

3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde (PubChem CID 102789425) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde
PubChem CID102789425
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde
SMILESCC1CCN(CC2(C=O)CCCOC2)C1CO
InChIInChI=1S/C13H23NO3/c1-11-3-5-14(12(11)7-15)8-13(9-16)4-2-6-17-10-13/h9,11-12,15H,2-8,10H2,1H3
InChIKeyHXJBOEUOHGZPPQ-UHFFFAOYSA-N
XLogP0.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-1-[[3-(propylaminomethyl)oxan-3-yl]methyl]pyrrolidin-2-yl]methanol
CID 102789456
3-[[2-(hydroxymethyl)azepan-1-yl]methyl]oxolane-3-carbaldehyde
CID 116638064
3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]oxane-3-carbaldehyde
CID 104960586
3-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]oxane-3-carbaldehyde
CID 55243395
3-(3-methylbut-2-enyl)oxane-3-carbaldehyde
CID 130640340
3-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxolane-3-carbaldehyde
CID 112628863
3-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]oxane-3-carbaldehyde
CID 114247767
3-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]oxolane-3-carbaldehyde
CID 82690939
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-3-carbaldehyde
CID 81200332
[3-methyl-1-[[1-(methylaminomethyl)cyclopentyl]methyl]pyrrolidin-2-yl]methanol
CID 102789613
3-propyloxane-3-carbaldehyde
CID 19814202
3-(ethoxymethyl)oxane-3-carbaldehyde
CID 165444430

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde?
The IUPAC name of 3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde (CID 102789425) is 3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde.
What is the SMILES notation for 3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde?
The canonical SMILES for 3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde is CC1CCN(CC2(C=O)CCCOC2)C1CO.
What is the InChIKey of 3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde?
The InChIKey is HXJBOEUOHGZPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-11-3-5-14(12(11)7-15)8-13(9-16)4-2-6-17-10-13/h9,11-12,15H,2-8,10H2,1H3.
What are the key properties of 3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde?
3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde has a molecular weight of 241.33 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]oxane-3-carbaldehyde is sourced from PubChem (CID 102789425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).