2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde

C9H12N2O2 — CID 115083052

IUPAC2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(CC2CCCN2)n1
InChIInChI=1S/C9H12N2O2/c12-5-8-6-13-9(11-8)4-7-2-1-3-10-7/h5-7,10H,1-4H2
InChIKeyKSDTYWKTBOCYDB-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.78
Rot. Bonds3

About 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde

2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde (PubChem CID 115083052) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde
PubChem CID115083052
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(CC2CCCN2)n1
InChIInChI=1S/C9H12N2O2/c12-5-8-6-13-9(11-8)4-7-2-1-3-10-7/h5-7,10H,1-4H2
InChIKeyKSDTYWKTBOCYDB-UHFFFAOYSA-N
XLogP0.78
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.78
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

4-(oxan-4-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-oxazole
CID 115041557
methyl 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carboxylate
CID 105463941
2-(oxan-4-ylmethyl)-1,3-oxazole-4-carbaldehyde
CID 115082442
4-(oxan-3-yl)-2-(pyrrolidin-2-ylmethyl)-1,3-oxazole
CID 115041538
4-(oxolan-2-yl)-2-(piperidin-2-ylmethyl)-1,3-oxazole
CID 115041530
5-(piperidin-2-ylmethyl)-1H-pyrazole-3-carbaldehyde
CID 115092787
2-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
CID 61372127
N-(pyrrolidin-2-ylmethyl)formamide
CID 72555497
3-cyclopentyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371735
2-[5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazol-3-yl]acetic acid
CID 115078262
3-cycloheptyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 65389898
5-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82007711

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde (CID 115083052) is 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde is O=Cc1coc(CC2CCCN2)n1.
What is the InChIKey of 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is KSDTYWKTBOCYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-5-8-6-13-9(11-8)4-7-2-1-3-10-7/h5-7,10H,1-4H2.
What are the key properties of 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde?
2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 180.21 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 115083052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).