[(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate

C9H11NO4 — CID 70436061

IUPAC[(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2CCC(=O)N2C1=O
InChIInChI=1S/C9H11NO4/c1-5(11)14-7-4-6-2-3-8(12)10(6)9(7)13/h6-7H,2-4H2,1H3/t6-,7+/m1/s1
InChIKeyJJLSFLBQVAFZAA-RQJHMYQMSA-N
MW197.19 g/mol
LogP-0.16
Rot. Bonds1

About [(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate

[(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate (PubChem CID 70436061) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is [(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate.

Molecular Properties

Compound Name[(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate
PubChem CID70436061
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name[(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2CCC(=O)N2C1=O
InChIInChI=1S/C9H11NO4/c1-5(11)14-7-4-6-2-3-8(12)10(6)9(7)13/h6-7H,2-4H2,1H3/t6-,7+/m1/s1
InChIKeyJJLSFLBQVAFZAA-RQJHMYQMSA-N
XLogP-0.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate?
The IUPAC name of [(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate (CID 70436061) is [(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate.
What is the SMILES notation for [(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate?
The canonical SMILES for [(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate is CC(=O)O[C@H]1C[C@H]2CCC(=O)N2C1=O.
What is the InChIKey of [(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate?
The InChIKey is JJLSFLBQVAFZAA-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5(11)14-7-4-6-2-3-8(12)10(6)9(7)13/h6-7H,2-4H2,1H3/t6-,7+/m1/s1.
What are the key properties of [(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate?
[(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate has a molecular weight of 197.19 g/mol, XLogP of -0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate is sourced from PubChem (CID 70436061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).