[7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate

C17H27NO6 — CID 78409651

IUPAC[7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)C(C)O)C12
InChIInChI=1S/C17H27NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h5,10-11,13-15,19-20H,4,6-9H2,1-3H3
InChIKeyURBUCYRYSVLIOW-UHFFFAOYSA-N
MW341.40 g/mol
LogP0.24
Rot. Bonds7

About [7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate

[7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate (PubChem CID 78409651) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is [7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
PubChem CID78409651
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name[7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)C(C)O)C12
InChIInChI=1S/C17H27NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h5,10-11,13-15,19-20H,4,6-9H2,1-3H3
InChIKeyURBUCYRYSVLIOW-UHFFFAOYSA-N
XLogP0.24
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate?
The IUPAC name of [7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate (CID 78409651) is [7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate.
What is the SMILES notation for [7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate?
The canonical SMILES for [7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)C(C)O)C12.
What is the InChIKey of [7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate?
The InChIKey is URBUCYRYSVLIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h5,10-11,13-15,19-20H,4,6-9H2,1-3H3.
What are the key properties of [7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate?
[7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate has a molecular weight of 341.40 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate is sourced from PubChem (CID 78409651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).