(7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate

C10H11NO4 — CID 14395209

IUPAC(7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate
SMILESCC(=O)OC1CC(=O)N2CC=C(C=O)C12
InChIInChI=1S/C10H11NO4/c1-6(13)15-8-4-9(14)11-3-2-7(5-12)10(8)11/h2,5,8,10H,3-4H2,1H3
InChIKeyAFHHYXYMSTYZHM-UHFFFAOYSA-N
MW209.20 g/mol
LogP-0.34
Rot. Bonds2

About (7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate

(7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate (PubChem CID 14395209) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate.

Molecular Properties

Compound Name(7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate
PubChem CID14395209
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate
SMILESCC(=O)OC1CC(=O)N2CC=C(C=O)C12
InChIInChI=1S/C10H11NO4/c1-6(13)15-8-4-9(14)11-3-2-7(5-12)10(8)11/h2,5,8,10H,3-4H2,1H3
InChIKeyAFHHYXYMSTYZHM-UHFFFAOYSA-N
XLogP-0.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate?
The IUPAC name of (7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate (CID 14395209) is (7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate.
What is the SMILES notation for (7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate?
The canonical SMILES for (7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate is CC(=O)OC1CC(=O)N2CC=C(C=O)C12.
What is the InChIKey of (7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate?
The InChIKey is AFHHYXYMSTYZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-6(13)15-8-4-9(14)11-3-2-7(5-12)10(8)11/h2,5,8,10H,3-4H2,1H3.
What are the key properties of (7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate?
(7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate has a molecular weight of 209.20 g/mol, XLogP of -0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl) acetate is sourced from PubChem (CID 14395209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).