7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione

C9H13NO3 — CID 54230882

IUPAC7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione
SMILESCCOC1CCN2C(=O)CC(=O)C12
InChIInChI=1S/C9H13NO3/c1-2-13-7-3-4-10-8(12)5-6(11)9(7)10/h7,9H,2-5H2,1H3
InChIKeyMYXGUTIVJHWIMV-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.03
Rot. Bonds2

About 7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione

7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione (PubChem CID 54230882) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione.

Molecular Properties

Compound Name7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione
PubChem CID54230882
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione
SMILESCCOC1CCN2C(=O)CC(=O)C12
InChIInChI=1S/C9H13NO3/c1-2-13-7-3-4-10-8(12)5-6(11)9(7)10/h7,9H,2-5H2,1H3
InChIKeyMYXGUTIVJHWIMV-UHFFFAOYSA-N
XLogP-0.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,7aR)-3-tert-butyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10774302
(1R,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 23651090
(1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 135030081
3H-Pyrrolizin-3-one,hexahydro-1-methoxy-,(1S-trans)-(9CI)
CID 10986479
(1R,7AS)-1-methoxytetrahydro-1H-pyrrolizin-3(2H)-one
CID 11137384
1-Methoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 20621358
1-ethyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 153994921
[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate
CID 44512739
(7R,8R)-7-methoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 44512740
[(1R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl] acetate
CID 131844629

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione?
The IUPAC name of 7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione (CID 54230882) is 7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione.
What is the SMILES notation for 7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione?
The canonical SMILES for 7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione is CCOC1CCN2C(=O)CC(=O)C12.
What is the InChIKey of 7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione?
The InChIKey is MYXGUTIVJHWIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-13-7-3-4-10-8(12)5-6(11)9(7)10/h7,9H,2-5H2,1H3.
What are the key properties of 7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione?
7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione has a molecular weight of 183.21 g/mol, XLogP of -0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione is sourced from PubChem (CID 54230882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).