(3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C18H23FN2O5S — CID 154855081

IUPAC(3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESO=S(=O)(c1c(F)ccc2c1OCO2)N1C[C@@H]2COC[C@]2(CN2CCCC2)C1
InChIInChI=1S/C18H23FN2O5S/c19-14-3-4-15-16(26-12-25-15)17(14)27(22,23)21-7-13-8-24-11-18(13,10-21)9-20-5-1-2-6-20/h3-4,13H,1-2,5-12H2/t13-,18+/m1/s1
InChIKeyMUFSGGCBHNMEQL-ACJLOTCBSA-N
MW398.46 g/mol
LogP1.29
Rot. Bonds4

About (3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 154855081) has the molecular formula C18H23FN2O5S and a molecular weight of 398.46 g/mol. Its IUPAC name is (3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID154855081
Molecular FormulaC18H23FN2O5S
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC Name(3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESO=S(=O)(c1c(F)ccc2c1OCO2)N1C[C@@H]2COC[C@]2(CN2CCCC2)C1
InChIInChI=1S/C18H23FN2O5S/c19-14-3-4-15-16(26-12-25-15)17(14)27(22,23)21-7-13-8-24-11-18(13,10-21)9-20-5-1-2-6-20/h3-4,13H,1-2,5-12H2/t13-,18+/m1/s1
InChIKeyMUFSGGCBHNMEQL-ACJLOTCBSA-N
XLogP1.29
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole with MolForge

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Related Compounds

(3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97420502
(3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97420503
(3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97476930
(3aR,6aS)-5-(5-chloro-2-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 162636213
1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 124819783
methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate
CID 162634651
1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 97420484
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,6aR)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(cyclopenten-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155842714
N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide
CID 97420728
[(3aR,6aS)-5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methanol
CID 162638417
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid
CID 127022463

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 154855081) is (3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is O=S(=O)(c1c(F)ccc2c1OCO2)N1C[C@@H]2COC[C@]2(CN2CCCC2)C1.
What is the InChIKey of (3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is MUFSGGCBHNMEQL-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H23FN2O5S/c19-14-3-4-15-16(26-12-25-15)17(14)27(22,23)21-7-13-8-24-11-18(13,10-21)9-20-5-1-2-6-20/h3-4,13H,1-2,5-12H2/t13-,18+/m1/s1.
What are the key properties of (3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 398.46 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(5-fluoro-1,3-benzodioxol-4-yl)sulfonyl]-3a-(pyrrolidin-1-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 154855081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).