[(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate

C12H19NO4 — CID 15923401

IUPAC[(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate
SMILESCC(=O)O[C@@]1(C)CC[C@@H]2CC[C@@H](CO)N2C1=O
InChIInChI=1S/C12H19NO4/c1-8(15)17-12(2)6-5-9-3-4-10(7-14)13(9)11(12)16/h9-10,14H,3-7H2,1-2H3/t9-,10-,12-/m0/s1
InChIKeyPHJXDMYIMIUROP-NHCYSSNCSA-N
MW241.29 g/mol
LogP0.45
Rot. Bonds2

About [(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate

[(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate (PubChem CID 15923401) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is [(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate.

Molecular Properties

Compound Name[(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate
PubChem CID15923401
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name[(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate
SMILESCC(=O)O[C@@]1(C)CC[C@@H]2CC[C@@H](CO)N2C1=O
InChIInChI=1S/C12H19NO4/c1-8(15)17-12(2)6-5-9-3-4-10(7-14)13(9)11(12)16/h9-10,14H,3-7H2,1-2H3/t9-,10-,12-/m0/s1
InChIKeyPHJXDMYIMIUROP-NHCYSSNCSA-N
XLogP0.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate?
The IUPAC name of [(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate (CID 15923401) is [(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate.
What is the SMILES notation for [(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate?
The canonical SMILES for [(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate is CC(=O)O[C@@]1(C)CC[C@@H]2CC[C@@H](CO)N2C1=O.
What is the InChIKey of [(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate?
The InChIKey is PHJXDMYIMIUROP-NHCYSSNCSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(15)17-12(2)6-5-9-3-4-10(7-14)13(9)11(12)16/h9-10,14H,3-7H2,1-2H3/t9-,10-,12-/m0/s1.
What are the key properties of [(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate?
[(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate has a molecular weight of 241.29 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,8aS)-3-(hydroxymethyl)-6-methyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl] acetate is sourced from PubChem (CID 15923401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).