5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde

C12H18N2O2 — CID 115094138

IUPAC5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde
SMILESCC(C)N1CCCC1Cc1cc(C=O)no1
InChIInChI=1S/C12H18N2O2/c1-9(2)14-5-3-4-11(14)7-12-6-10(8-15)13-16-12/h6,8-9,11H,3-5,7H2,1-2H3
InChIKeyXIAZLYJIFRDMRS-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.90
Rot. Bonds4

About 5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde

5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde (PubChem CID 115094138) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde
PubChem CID115094138
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde
SMILESCC(C)N1CCCC1Cc1cc(C=O)no1
InChIInChI=1S/C12H18N2O2/c1-9(2)14-5-3-4-11(14)7-12-6-10(8-15)13-16-12/h6,8-9,11H,3-5,7H2,1-2H3
InChIKeyXIAZLYJIFRDMRS-UHFFFAOYSA-N
XLogP1.90
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-ethylpiperidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde
CID 115094179
5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazol-4-amine
CID 115093563
5-(piperidin-3-ylmethyl)-1,2-oxazole-3-carbaldehyde
CID 115094215
[5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazol-4-yl]methanol
CID 115093556
1-[3-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081147
1-[5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078118
2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]imidazo[1,2-a]pyridine-6-carbaldehyde
CID 117129776
3-[(1-propan-2-ylpyrrolidin-2-yl)methyl]imidazo[1,5-a]pyridine-6-carbaldehyde
CID 117138556
[5-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-oxazol-3-yl]methanamine
CID 115094111
1-[5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-ol
CID 115078145
3-methoxy-6-[(1-propan-2-ylpyrrolidin-2-yl)methyl]pyridazin-4-amine
CID 117106079
1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-oxazol-4-yl]ethanamine
CID 115083115

Frequently Asked Questions

What is the IUPAC name of 5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde?
The IUPAC name of 5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde (CID 115094138) is 5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde.
What is the SMILES notation for 5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde?
The canonical SMILES for 5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde is CC(C)N1CCCC1Cc1cc(C=O)no1.
What is the InChIKey of 5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde?
The InChIKey is XIAZLYJIFRDMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(2)14-5-3-4-11(14)7-12-6-10(8-15)13-16-12/h6,8-9,11H,3-5,7H2,1-2H3.
What are the key properties of 5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde?
5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde has a molecular weight of 222.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 115094138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).