(3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole

C14H18FNO2 — CID 59448477

IUPAC(3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESC[C@]12CNC[C@H]1c1cccc(OCCF)c1CO2
InChIInChI=1S/C14H18FNO2/c1-14-9-16-7-12(14)10-3-2-4-13(17-6-5-15)11(10)8-18-14/h2-4,12,16H,5-9H2,1H3/t12-,14-/m0/s1
InChIKeyZFIBGQHTQKGNME-JSGCOSHPSA-N
MW251.30 g/mol
LogP2.01
Rot. Bonds3

About (3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole

(3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (PubChem CID 59448477) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
PubChem CID59448477
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESC[C@]12CNC[C@H]1c1cccc(OCCF)c1CO2
InChIInChI=1S/C14H18FNO2/c1-14-9-16-7-12(14)10-3-2-4-13(17-6-5-15)11(10)8-18-14/h2-4,12,16H,5-9H2,1H3/t12-,14-/m0/s1
InChIKeyZFIBGQHTQKGNME-JSGCOSHPSA-N
XLogP2.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The IUPAC name of (3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (CID 59448477) is (3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.
What is the SMILES notation for (3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The canonical SMILES for (3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is C[C@]12CNC[C@H]1c1cccc(OCCF)c1CO2.
What is the InChIKey of (3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The InChIKey is ZFIBGQHTQKGNME-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-14-9-16-7-12(14)10-3-2-4-13(17-6-5-15)11(10)8-18-14/h2-4,12,16H,5-9H2,1H3/t12-,14-/m0/s1.
What are the key properties of (3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
(3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole has a molecular weight of 251.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is sourced from PubChem (CID 59448477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).