[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate

C11H19NO5 — CID 18640775

IUPAC[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](O)CCN2C[C@@H]1O
InChIInChI=1S/C11H19NO5/c1-2-8(15)17-11-7(14)5-12-4-3-6(13)9(12)10(11)16/h6-7,9-11,13-14,16H,2-5H2,1H3/t6-,7-,9+,10+,11+/m0/s1
InChIKeyLJIWCNDLCRPDQJ-GOIIVKRLSA-N
MW245.27 g/mol
LogP-1.52
Rot. Bonds2

About [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate

[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate (PubChem CID 18640775) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate
PubChem CID18640775
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](O)CCN2C[C@@H]1O
InChIInChI=1S/C11H19NO5/c1-2-8(15)17-11-7(14)5-12-4-3-6(13)9(12)10(11)16/h6-7,9-11,13-14,16H,2-5H2,1H3/t6-,7-,9+,10+,11+/m0/s1
InChIKeyLJIWCNDLCRPDQJ-GOIIVKRLSA-N
XLogP-1.52
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate?
The IUPAC name of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate (CID 18640775) is [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate.
What is the SMILES notation for [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate?
The canonical SMILES for [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate is CCC(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](O)CCN2C[C@@H]1O.
What is the InChIKey of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate?
The InChIKey is LJIWCNDLCRPDQJ-GOIIVKRLSA-N. The full InChI is InChI=1S/C11H19NO5/c1-2-8(15)17-11-7(14)5-12-4-3-6(13)9(12)10(11)16/h6-7,9-11,13-14,16H,2-5H2,1H3/t6-,7-,9+,10+,11+/m0/s1.
What are the key properties of [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate?
[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate has a molecular weight of 245.27 g/mol, XLogP of -1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] propanoate is sourced from PubChem (CID 18640775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).