2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde

C12H19N3O2 — CID 115080444

IUPAC2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
SMILESCC(C)N1CCC(Cc2noc(CC=O)n2)C1
InChIInChI=1S/C12H19N3O2/c1-9(2)15-5-3-10(8-15)7-11-13-12(4-6-16)17-14-11/h6,9-10H,3-5,7-8H2,1-2H3
InChIKeyWLDAHWLOIHDTMJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.08
Rot. Bonds5

About 2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde

2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde (PubChem CID 115080444) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
PubChem CID115080444
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
SMILESCC(C)N1CCC(Cc2noc(CC=O)n2)C1
InChIInChI=1S/C12H19N3O2/c1-9(2)15-5-3-10(8-15)7-11-13-12(4-6-16)17-14-11/h6,9-10H,3-5,7-8H2,1-2H3
InChIKeyWLDAHWLOIHDTMJ-UHFFFAOYSA-N
XLogP1.08
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 115081314
N-methyl-1-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115081030
2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081310
1-[5-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115077307
2-[3-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081479
5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde
CID 115078505
2-[5-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 115077578
1-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115080074
2-[2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-oxazol-4-yl]acetaldehyde
CID 115083403
2-(1-propan-2-ylpyrrolidin-3-yl)acetaldehyde
CID 84763666
2-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-oxazol-4-yl]acetaldehyde
CID 115082481
2-[3-(2-morpholin-4-ylethyl)-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080623

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde?
The IUPAC name of 2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde (CID 115080444) is 2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde is CC(C)N1CCC(Cc2noc(CC=O)n2)C1.
What is the InChIKey of 2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde?
The InChIKey is WLDAHWLOIHDTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(2)15-5-3-10(8-15)7-11-13-12(4-6-16)17-14-11/h6,9-10H,3-5,7-8H2,1-2H3.
What are the key properties of 2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde?
2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde has a molecular weight of 237.30 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde is sourced from PubChem (CID 115080444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).