[(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate

C12H15NO5 — CID 11459436

IUPAC[(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCN2C(=O)C[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C12H15NO5/c1-7(14)17-6-9-3-4-13-11(16)5-10(12(9)13)18-8(2)15/h3,10,12H,4-6H2,1-2H3/t10-,12+/m0/s1
InChIKeyGJLFAECTEGRLLC-CMPLNLGQSA-N
MW253.25 g/mol
LogP0.02
Rot. Bonds3

About [(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate

[(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate (PubChem CID 11459436) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is [(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate.

Molecular Properties

Compound Name[(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate
PubChem CID11459436
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name[(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCN2C(=O)C[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C12H15NO5/c1-7(14)17-6-9-3-4-13-11(16)5-10(12(9)13)18-8(2)15/h3,10,12H,4-6H2,1-2H3/t10-,12+/m0/s1
InChIKeyGJLFAECTEGRLLC-CMPLNLGQSA-N
XLogP0.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate
CID 163057793
Heliotridine, 7,9-di-n-valerate
CID 43040
Heliotridine, 7,9-dipivalate
CID 3033169
[(1S)-7-methyl-3-oxo-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate
CID 134917983
Retronecine 7,9-isovalerate diester
CID 167211
7-Acetyl-9-(2-methylbutyryl) retronecine
CID 6429355
(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl acetate
CID 73893120
[(8S)-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate
CID 11298508
[7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate
CID 21124608
[(7S,8S)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate
CID 44240120
(7-heptanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl heptanoate
CID 73893122
[(7S,8R)-7-pentanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl pentanoate
CID 101698022

Frequently Asked Questions

What is the IUPAC name of [(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate?
The IUPAC name of [(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate (CID 11459436) is [(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate.
What is the SMILES notation for [(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate?
The canonical SMILES for [(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate is CC(=O)OCC1=CCN2C(=O)C[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate?
The InChIKey is GJLFAECTEGRLLC-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7(14)17-6-9-3-4-13-11(16)5-10(12(9)13)18-8(2)15/h3,10,12H,4-6H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of [(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate?
[(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate has a molecular weight of 253.25 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R)-7-acetyloxy-5-oxo-3,6,7,8-tetrahydropyrrolizin-1-yl]methyl acetate is sourced from PubChem (CID 11459436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).