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

C9H13NO3 — CID 44512739

IUPAC[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N2CCC[C@@H]12
InChIInChI=1S/C9H13NO3/c1-6(11)13-8-5-9(12)10-4-2-3-7(8)10/h7-8H,2-5H2,1H3/t7-,8-/m0/s1
InChIKeyGVCYGGLUNCOKHN-YUMQZZPRSA-N
MW183.21 g/mol
LogP0.31
Rot. Bonds1

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

[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate (PubChem CID 44512739) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is [(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate
PubChem CID44512739
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N2CCC[C@@H]12
InChIInChI=1S/C9H13NO3/c1-6(11)13-8-5-9(12)10-4-2-3-7(8)10/h7-8H,2-5H2,1H3/t7-,8-/m0/s1
InChIKeyGVCYGGLUNCOKHN-YUMQZZPRSA-N
XLogP0.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 45089001
methyl 5-[(1S,5R,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxopentanoate
CID 134853328
(1S,2S,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 134855933
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
[(2R,8S)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate
CID 53958747
7-Ethoxy-5,6,7,8-tetrahydropyrrolizine-1,3-dione
CID 54230882
[(2R,8S)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] butanoate
CID 54527657
[(2R,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] butanoate
CID 70435112
[(2S,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate
CID 70436061
[(2R,8R)-3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-2-yl] acetate
CID 70436064

Frequently Asked Questions

What is the IUPAC name of [(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate?
The IUPAC name of [(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate (CID 44512739) is [(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate.
What is the SMILES notation for [(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate?
The canonical SMILES for [(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate is CC(=O)O[C@H]1CC(=O)N2CCC[C@@H]12.
What is the InChIKey of [(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate?
The InChIKey is GVCYGGLUNCOKHN-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(11)13-8-5-9(12)10-4-2-3-7(8)10/h7-8H,2-5H2,1H3/t7-,8-/m0/s1.
What are the key properties of [(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate?
[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate has a molecular weight of 183.21 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl] acetate is sourced from PubChem (CID 44512739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).