(3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole

C13H16FNO — CID 118281804

IUPAC(3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole
SMILESC[C@@H]1OC[C@H]2CCN[C@]21c1ccccc1F
InChIInChI=1S/C13H16FNO/c1-9-13(10(8-16-9)6-7-15-13)11-4-2-3-5-12(11)14/h2-5,9-10,15H,6-8H2,1H3/t9-,10+,13-/m0/s1
InChIKeyZTELONJRBINOKD-CWSCBRNRSA-N
MW221.27 g/mol
LogP2.05
Rot. Bonds1

About (3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole

(3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole (PubChem CID 118281804) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is (3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole
PubChem CID118281804
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name(3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole
SMILESC[C@@H]1OC[C@H]2CCN[C@]21c1ccccc1F
InChIInChI=1S/C13H16FNO/c1-9-13(10(8-16-9)6-7-15-13)11-4-2-3-5-12(11)14/h2-5,9-10,15H,6-8H2,1H3/t9-,10+,13-/m0/s1
InChIKeyZTELONJRBINOKD-CWSCBRNRSA-N
XLogP2.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole (CID 118281804) is (3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole is C[C@@H]1OC[C@H]2CCN[C@]21c1ccccc1F.
What is the InChIKey of (3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is ZTELONJRBINOKD-CWSCBRNRSA-N. The full InChI is InChI=1S/C13H16FNO/c1-9-13(10(8-16-9)6-7-15-13)11-4-2-3-5-12(11)14/h2-5,9-10,15H,6-8H2,1H3/t9-,10+,13-/m0/s1.
What are the key properties of (3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole?
(3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 221.27 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 118281804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).