(3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole

C17H24N2O3S — CID 96511044

IUPAC(3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCc1ccc([C@@H]2CCCN2S(=O)(=O)N2C[C@H]3CC=CC[C@H]3C2)o1
InChIInChI=1S/C17H24N2O3S/c1-13-8-9-17(22-13)16-7-4-10-19(16)23(20,21)18-11-14-5-2-3-6-15(14)12-18/h2-3,8-9,14-16H,4-7,10-12H2,1H3/t14-,15+,16-/m0/s1
InChIKeyIMWKOTOLYVWYBI-XHSDSOJGSA-N
MW336.46 g/mol
LogP2.87
Rot. Bonds3

About (3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole

(3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 96511044) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID96511044
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCc1ccc([C@@H]2CCCN2S(=O)(=O)N2C[C@H]3CC=CC[C@H]3C2)o1
InChIInChI=1S/C17H24N2O3S/c1-13-8-9-17(22-13)16-7-4-10-19(16)23(20,21)18-11-14-5-2-3-6-15(14)12-18/h2-3,8-9,14-16H,4-7,10-12H2,1H3/t14-,15+,16-/m0/s1
InChIKeyIMWKOTOLYVWYBI-XHSDSOJGSA-N
XLogP2.87
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 98775014
(3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 96511049
(2S)-2-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidine
CID 95770649
1-ethyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepane
CID 124736975
(2R)-1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)-2-(5-methylfuran-2-yl)pyrrolidine
CID 95770658
5-methyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 95770643
1-methyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonylpyrazole
CID 95770651
(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
(2R)-1-[(2S)-3-cyclopentyloxy-2-methylpropyl]sulfonyl-2-(5-methylfuran-2-yl)pyrrolidine
CID 124888744
bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate
CID 66856340
(2S)-2-(5-methylfuran-2-yl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-sulfonamide
CID 98785030
N-methyl-2-(5-methylfuran-2-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidine-1-sulfonamide
CID 71929395

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole (CID 96511044) is (3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole is Cc1ccc([C@@H]2CCCN2S(=O)(=O)N2C[C@H]3CC=CC[C@H]3C2)o1.
What is the InChIKey of (3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is IMWKOTOLYVWYBI-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-13-8-9-17(22-13)16-7-4-10-19(16)23(20,21)18-11-14-5-2-3-6-15(14)12-18/h2-3,8-9,14-16H,4-7,10-12H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of (3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole?
(3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 336.46 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 96511044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).