2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal

C16H24N2O3 — CID 170047241

IUPAC2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal
SMILESCC(C)C(C=O)c1cc(OCC2CCC3CCCN32)no1
InChIInChI=1S/C16H24N2O3/c1-11(2)14(9-19)15-8-16(17-21-15)20-10-13-6-5-12-4-3-7-18(12)13/h8-9,11-14H,3-7,10H2,1-2H3
InChIKeyMGNDIIUYAGCFET-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.62
Rot. Bonds6

About 2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal

2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal (PubChem CID 170047241) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal.

Molecular Properties

Compound Name2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal
PubChem CID170047241
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal
SMILESCC(C)C(C=O)c1cc(OCC2CCC3CCCN32)no1
InChIInChI=1S/C16H24N2O3/c1-11(2)14(9-19)15-8-16(17-21-15)20-10-13-6-5-12-4-3-7-18(12)13/h8-9,11-14H,3-7,10H2,1-2H3
InChIKeyMGNDIIUYAGCFET-UHFFFAOYSA-N
XLogP2.62
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal?
The IUPAC name of 2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal (CID 170047241) is 2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal.
What is the SMILES notation for 2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal?
The canonical SMILES for 2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal is CC(C)C(C=O)c1cc(OCC2CCC3CCCN32)no1.
What is the InChIKey of 2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal?
The InChIKey is MGNDIIUYAGCFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)14(9-19)15-8-16(17-21-15)20-10-13-6-5-12-4-3-7-18(12)13/h8-9,11-14H,3-7,10H2,1-2H3.
What are the key properties of 2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal?
2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal has a molecular weight of 292.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanal is sourced from PubChem (CID 170047241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).