[(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate

C12H19NO4 — CID 11708540

IUPAC[(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](OC(C)=O)[C@@H]2CCCN12
InChIInChI=1S/C12H19NO4/c1-8(14)16-7-10-6-12(17-9(2)15)11-4-3-5-13(10)11/h10-12H,3-7H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyXUGPSHDJFPSVLZ-GRYCIOLGSA-N
MW241.29 g/mol
LogP0.72
Rot. Bonds3

About [(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate

[(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate (PubChem CID 11708540) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is [(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
PubChem CID11708540
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name[(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](OC(C)=O)[C@@H]2CCCN12
InChIInChI=1S/C12H19NO4/c1-8(14)16-7-10-6-12(17-9(2)15)11-4-3-5-13(10)11/h10-12H,3-7H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyXUGPSHDJFPSVLZ-GRYCIOLGSA-N
XLogP0.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate with MolForge

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Related Compounds

1H-Pyrrolizine-1,2,7-triol, 3-(fluoromethyl)hexahydro-, triacetate (ester), 1R-(1alpha,2beta,3alpha,7beta,7aalpha)-
CID 97545954
1H-Pyrrolizine-1,2,7-triol, hexahydro-3-(hydroxymethyl)-, 1,2,7-triacetate, 1R-(1alpha,2beta,3alpha,7beta,7aalpha)-
CID 97545961
1H-Pyrrolizine-1,2,7-triol, 3-(diethylamino)methylhexahydro-, triacetate (ester), 1R-(1alpha,2beta,3alpha,7beta,7aalpha)-
CID 165430162
[(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
CID 134934722
[(1S,2R,7R,8R)-2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
CID 135033610
3,7,7a-triepi-Casuarine pentaacetate
CID 139069223
1H-Pyrrolizine-1-methoanol, 7-(acetyloxy)hexahydro, acetate (ester), (1S-(1alpha,7alpha,7abeta))-
CID 151555
5-(Acetyloxy)-9-methyl-9-azabicyclo[4.2.1]non-2-yl acetate
CID 564958
[(3S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 67340955
[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 67340957
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate
CID 68571430
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate
CID 68620042

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The IUPAC name of [(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate (CID 11708540) is [(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate.
What is the SMILES notation for [(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The canonical SMILES for [(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](OC(C)=O)[C@@H]2CCCN12.
What is the InChIKey of [(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The InChIKey is XUGPSHDJFPSVLZ-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(14)16-7-10-6-12(17-9(2)15)11-4-3-5-13(10)11/h10-12H,3-7H2,1-2H3/t10-,11+,12-/m1/s1.
What are the key properties of [(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
[(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate has a molecular weight of 241.29 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,8S)-1-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate is sourced from PubChem (CID 11708540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).