1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate

C12H19NO3 — CID 86100259

IUPAC1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)CC1CCN2C(=O)CCC12
InChIInChI=1S/C12H19NO3/c1-8(16-9(2)14)7-10-5-6-13-11(10)3-4-12(13)15/h8,10-11H,3-7H2,1-2H3
InChIKeyZDHTVJAIVZIABL-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.34
Rot. Bonds3

About 1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate

1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate (PubChem CID 86100259) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate.

Molecular Properties

Compound Name1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate
PubChem CID86100259
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)CC1CCN2C(=O)CCC12
InChIInChI=1S/C12H19NO3/c1-8(16-9(2)14)7-10-5-6-13-11(10)3-4-12(13)15/h8,10-11H,3-7H2,1-2H3
InChIKeyZDHTVJAIVZIABL-UHFFFAOYSA-N
XLogP1.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]pyrrolidin-2-one
CID 101518055
methyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11041383
Methyl 2-[(2-oxooxolan-3-yl)methyl]pyrrolidine-1-carboxylate
CID 11183756
methyl (1R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11805401
ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 13088886
methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate
CID 15249737
(3-Ethoxy-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)methyl acetate
CID 85682760
[(1R,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate
CID 11446922
Methyl 5-oxohexahydro-1H-pyrrolizine-1-carboxylate
CID 13969939
2-methylpentan-3-yl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 53696157
ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
CID 70409024
methyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
CID 70409213

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate?
The IUPAC name of 1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate (CID 86100259) is 1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate.
What is the SMILES notation for 1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate?
The canonical SMILES for 1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate is CC(=O)OC(C)CC1CCN2C(=O)CCC12.
What is the InChIKey of 1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate?
The InChIKey is ZDHTVJAIVZIABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(16-9(2)14)7-10-5-6-13-11(10)3-4-12(13)15/h8,10-11H,3-7H2,1-2H3.
What are the key properties of 1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate?
1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate has a molecular weight of 225.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate is sourced from PubChem (CID 86100259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).