[(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate

C10H11NO4 — CID 14395210

IUPAC[(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N2CC=C(C=O)[C@H]12
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/t8-,10+/m0/s1
InChIKeyAFHHYXYMSTYZHM-WCBMZHEXSA-N
MW209.20 g/mol
LogP-0.34
Rot. Bonds2

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

[(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate (PubChem CID 14395210) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is [(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate
PubChem CID14395210
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name[(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N2CC=C(C=O)[C@H]12
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/t8-,10+/m0/s1
InChIKeyAFHHYXYMSTYZHM-WCBMZHEXSA-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 [(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate?
The IUPAC name of [(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate (CID 14395210) is [(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate.
What is the SMILES notation for [(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate?
The canonical SMILES for [(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate is CC(=O)O[C@H]1CC(=O)N2CC=C(C=O)[C@H]12.
What is the InChIKey of [(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate?
The InChIKey is AFHHYXYMSTYZHM-WCBMZHEXSA-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/t8-,10+/m0/s1.
What are the key properties of [(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate?
[(1S,8R)-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 [(1S,8R)-7-formyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate is sourced from PubChem (CID 14395210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).