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

C12H19NO3 — CID 121003560

IUPAC1-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)C[C@@H]1CCN2C(=O)CC[C@H]12
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/t8?,10-,11+/m0/s1
InChIKeyZDHTVJAIVZIABL-JCBFREDQSA-N
MW225.29 g/mol
LogP1.34
Rot. Bonds3

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

1-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate (PubChem CID 121003560) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate.

Molecular Properties

Compound Name1-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate
PubChem CID121003560
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)C[C@@H]1CCN2C(=O)CC[C@H]12
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/t8?,10-,11+/m0/s1
InChIKeyZDHTVJAIVZIABL-JCBFREDQSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate?
The IUPAC name of 1-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate (CID 121003560) is 1-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate.
What is the SMILES notation for 1-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate?
The canonical SMILES for 1-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate is CC(=O)OC(C)C[C@@H]1CCN2C(=O)CC[C@H]12.
What is the InChIKey of 1-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate?
The InChIKey is ZDHTVJAIVZIABL-JCBFREDQSA-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/t8?,10-,11+/m0/s1.
What are the key properties of 1-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate?
1-[(1S,8R)-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-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate is sourced from PubChem (CID 121003560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).