(3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C16H22FNO4S — CID 125254419

IUPAC(3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCOC[C@]12CCC[C@@H]1CN(S(=O)(=O)c1ccc(OC)c(F)c1)C2
InChIInChI=1S/C16H22FNO4S/c1-21-11-16-7-3-4-12(16)9-18(10-16)23(19,20)13-5-6-15(22-2)14(17)8-13/h5-6,8,12H,3-4,7,9-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyGEZBPFMJFYQAAT-MLGOLLRUSA-N
MW343.42 g/mol
LogP2.27
Rot. Bonds5

About (3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

(3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 125254419) has the molecular formula C16H22FNO4S and a molecular weight of 343.42 g/mol. Its IUPAC name is (3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID125254419
Molecular FormulaC16H22FNO4S
Molecular Weight343.42 g/mol
Exact Mass343.13
IUPAC Name(3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCOC[C@]12CCC[C@@H]1CN(S(=O)(=O)c1ccc(OC)c(F)c1)C2
InChIInChI=1S/C16H22FNO4S/c1-21-11-16-7-3-4-12(16)9-18(10-16)23(19,20)13-5-6-15(22-2)14(17)8-13/h5-6,8,12H,3-4,7,9-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyGEZBPFMJFYQAAT-MLGOLLRUSA-N
XLogP2.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 125254419) is (3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is COC[C@]12CCC[C@@H]1CN(S(=O)(=O)c1ccc(OC)c(F)c1)C2.
What is the InChIKey of (3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is GEZBPFMJFYQAAT-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H22FNO4S/c1-21-11-16-7-3-4-12(16)9-18(10-16)23(19,20)13-5-6-15(22-2)14(17)8-13/h5-6,8,12H,3-4,7,9-11H2,1-2H3/t12-,16-/m1/s1.
What are the key properties of (3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 343.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 125254419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).