5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C12H21NO3 — CID 540193

IUPAC5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCOC(C)(CC1CCC2CCC(=O)N21)OC
InChIInChI=1S/C12H21NO3/c1-12(15-2,16-3)8-10-5-4-9-6-7-11(14)13(9)10/h9-10H,4-8H2,1-3H3
InChIKeyBKVIDBDCHWSWNW-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.54
Rot. Bonds4

About 5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 540193) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID540193
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCOC(C)(CC1CCC2CCC(=O)N21)OC
InChIInChI=1S/C12H21NO3/c1-12(15-2,16-3)8-10-5-4-9-6-7-11(14)13(9)10/h9-10H,4-8H2,1-3H3
InChIKeyBKVIDBDCHWSWNW-UHFFFAOYSA-N
XLogP1.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate
CID 15249737
alpha-Pyrrolidone, 5-[5,5-dimethoxy-1-hexyl]-N-methyl-
CID 566617
Pyrrolizidine-3-one, 5-hexyloxy-
CID 580146
5-Methoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 20682627
Ethyl 2-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl)acetate
CID 121224592

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 540193) is 5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is COC(C)(CC1CCC2CCC(=O)N21)OC.
What is the InChIKey of 5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is BKVIDBDCHWSWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(15-2,16-3)8-10-5-4-9-6-7-11(14)13(9)10/h9-10H,4-8H2,1-3H3.
What are the key properties of 5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 227.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethoxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 540193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).