(5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

C13H15NO3 — CID 11458939

IUPAC(5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESCOC[C@@H]1c2ccccc2C[C@H]2COC(=O)N21
InChIInChI=1S/C13H15NO3/c1-16-8-12-11-5-3-2-4-9(11)6-10-7-17-13(15)14(10)12/h2-5,10,12H,6-8H2,1H3/t10-,12+/m0/s1
InChIKeyBBUZVSHSTFRHDE-CMPLNLGQSA-N
MW233.27 g/mol
LogP1.75
Rot. Bonds2

About (5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

(5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (PubChem CID 11458939) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.

Molecular Properties

Compound Name(5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
PubChem CID11458939
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESCOC[C@@H]1c2ccccc2C[C@H]2COC(=O)N21
InChIInChI=1S/C13H15NO3/c1-16-8-12-11-5-3-2-4-9(11)6-10-7-17-13(15)14(10)12/h2-5,10,12H,6-8H2,1H3/t10-,12+/m0/s1
InChIKeyBBUZVSHSTFRHDE-CMPLNLGQSA-N
XLogP1.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The IUPAC name of (5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (CID 11458939) is (5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.
What is the SMILES notation for (5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The canonical SMILES for (5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is COC[C@@H]1c2ccccc2C[C@H]2COC(=O)N21.
What is the InChIKey of (5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The InChIKey is BBUZVSHSTFRHDE-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H15NO3/c1-16-8-12-11-5-3-2-4-9(11)6-10-7-17-13(15)14(10)12/h2-5,10,12H,6-8H2,1H3/t10-,12+/m0/s1.
What are the key properties of (5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
(5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one has a molecular weight of 233.27 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is sourced from PubChem (CID 11458939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).