(2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline

C13H17NO2 — CID 12014903

IUPAC(2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
SMILESCCO[C@@H]1C[C@H]2c3ccccc3CCN2O1
InChIInChI=1S/C13H17NO2/c1-2-15-13-9-12-11-6-4-3-5-10(11)7-8-14(12)16-13/h3-6,12-13H,2,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyFXINNBLAJXXLQV-STQMWFEESA-N
MW219.28 g/mol
LogP2.28
Rot. Bonds2

About (2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline

(2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline (PubChem CID 12014903) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline.

Molecular Properties

Compound Name(2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
PubChem CID12014903
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline
SMILESCCO[C@@H]1C[C@H]2c3ccccc3CCN2O1
InChIInChI=1S/C13H17NO2/c1-2-15-13-9-12-11-6-4-3-5-10(11)7-8-14(12)16-13/h3-6,12-13H,2,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyFXINNBLAJXXLQV-STQMWFEESA-N
XLogP2.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline?
The IUPAC name of (2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline (CID 12014903) is (2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline.
What is the SMILES notation for (2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline?
The canonical SMILES for (2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline is CCO[C@@H]1C[C@H]2c3ccccc3CCN2O1.
What is the InChIKey of (2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline?
The InChIKey is FXINNBLAJXXLQV-STQMWFEESA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-15-13-9-12-11-6-4-3-5-10(11)7-8-14(12)16-13/h3-6,12-13H,2,7-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of (2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline?
(2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline has a molecular weight of 219.28 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10bS)-2-ethoxy-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline is sourced from PubChem (CID 12014903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).