(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C13H16FNO3S — CID 125254474

IUPAC(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESC[C@@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]2O1
InChIInChI=1S/C13H16FNO3S/c1-9-6-10-7-15(8-13(10)18-9)19(16,17)12-4-2-11(14)3-5-12/h2-5,9-10,13H,6-8H2,1H3/t9-,10-,13+/m1/s1
InChIKeyGSQCPRXFWZROJA-BREBYQMCSA-N
MW285.34 g/mol
LogP1.62
Rot. Bonds2

About (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 125254474) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID125254474
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESC[C@@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]2O1
InChIInChI=1S/C13H16FNO3S/c1-9-6-10-7-15(8-13(10)18-9)19(16,17)12-4-2-11(14)3-5-12/h2-5,9-10,13H,6-8H2,1H3/t9-,10-,13+/m1/s1
InChIKeyGSQCPRXFWZROJA-BREBYQMCSA-N
XLogP1.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 125254474) is (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is C[C@@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]2O1.
What is the InChIKey of (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is GSQCPRXFWZROJA-BREBYQMCSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9-6-10-7-15(8-13(10)18-9)19(16,17)12-4-2-11(14)3-5-12/h2-5,9-10,13H,6-8H2,1H3/t9-,10-,13+/m1/s1.
What are the key properties of (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 285.34 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-5-(4-fluorophenyl)sulfonyl-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 125254474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).