(1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C12H17NO3 — CID 162406209

IUPAC(1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCC(=O)C[C@@H]1C(=O)N2CCC[C@H]2[C@@H]1C(C)=O
InChIInChI=1S/C12H17NO3/c1-7(14)6-9-11(8(2)15)10-4-3-5-13(10)12(9)16/h9-11H,3-6H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyDTARWHDIOBWVGR-GARJFASQSA-N
MW223.27 g/mol
LogP0.79
Rot. Bonds3

About (1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 162406209) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID162406209
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCC(=O)C[C@@H]1C(=O)N2CCC[C@H]2[C@@H]1C(C)=O
InChIInChI=1S/C12H17NO3/c1-7(14)6-9-11(8(2)15)10-4-3-5-13(10)12(9)16/h9-11H,3-6H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyDTARWHDIOBWVGR-GARJFASQSA-N
XLogP0.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 162406209) is (1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CC(=O)C[C@@H]1C(=O)N2CCC[C@H]2[C@@H]1C(C)=O.
What is the InChIKey of (1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is DTARWHDIOBWVGR-GARJFASQSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7(14)6-9-11(8(2)15)10-4-3-5-13(10)12(9)16/h9-11H,3-6H2,1-2H3/t9-,10-,11+/m0/s1.
What are the key properties of (1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 223.27 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S)-1-acetyl-2-(2-oxopropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 162406209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).