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

C15H20FNO5S — CID 97476930

IUPAC(3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCOC[C@]12COC[C@H]1CN(S(=O)(=O)c1ccc(OC)c(F)c1)C2
InChIInChI=1S/C15H20FNO5S/c1-20-9-15-8-17(6-11(15)7-22-10-15)23(18,19)12-3-4-14(21-2)13(16)5-12/h3-5,11H,6-10H2,1-2H3/t11-,15-/m1/s1
InChIKeyNGJGSGHCTNQASJ-IAQYHMDHSA-N
MW345.39 g/mol
LogP1.12
Rot. Bonds5

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

(3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97476930) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is (3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97476930
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name(3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCOC[C@]12COC[C@H]1CN(S(=O)(=O)c1ccc(OC)c(F)c1)C2
InChIInChI=1S/C15H20FNO5S/c1-20-9-15-8-17(6-11(15)7-22-10-15)23(18,19)12-3-4-14(21-2)13(16)5-12/h3-5,11H,6-10H2,1-2H3/t11-,15-/m1/s1
InChIKeyNGJGSGHCTNQASJ-IAQYHMDHSA-N
XLogP1.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-5-(5-chloro-2-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 162636213
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 157018312
6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one
CID 162631423
[(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137345027
methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate
CID 162634651
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione
CID 163318598
1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593207
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
(2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 97388841
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97476930) is (3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is COC[C@]12COC[C@H]1CN(S(=O)(=O)c1ccc(OC)c(F)c1)C2.
What is the InChIKey of (3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is NGJGSGHCTNQASJ-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-20-9-15-8-17(6-11(15)7-22-10-15)23(18,19)12-3-4-14(21-2)13(16)5-12/h3-5,11H,6-10H2,1-2H3/t11-,15-/m1/s1.
What are the key properties of (3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 345.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97476930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).