(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole

C136H146N10O12S2 — CID 157470964

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole
SMILESCS(=O)(=O)c1ccc(CN2CCC[C@@H]2c2ccc3c(c2)OCC3)cc1.CS(=O)(=O)c1ccc(CN2CCC[C@H]2c2ccc3c(c2)OCC3)cc1.Cn1cc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCC4)cc2)cn1.Cn1cc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCC4)cc2)cn1.c1ccc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cc1.c1ccc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)cc1
InChIInChI=1S/2C25H25NO2.2C23H25N3O.2C20H23NO3S/c2*1-2-5-20(6-3-1)21-10-8-19(9-11-21)18-26-14-4-7-23(26)22-12-13-24-25(17-22)28-16-15-27-24;2*1-25-16-21(14-24-25)18-6-4-17(5-7-18)15-26-11-2-3-22(26)20-9-8-19-10-12-27-23(19)13-20;2*1-25(22,23)18-8-4-15(5-9-18)14-21-11-2-3-19(21)17-7-6-16-10-12-24-20(16)13-17/h2*1-3,5-6,8-13,17,23H,4,7,14-16,18H2;2*4-9,13-14,16,22H,2-3,10-12,15H2,1H3;2*4-9,13,19H,2-3,10-12,14H2,1H3/t2*23-;2*22-;2*19-/m101010/s1
InChIKeyBVAMIDDXDVKXFD-BQMQVWAASA-N
MW2176.86 g/mol
LogP26.37
Rot. Bonds24

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole (PubChem CID 157470964) has the molecular formula C136H146N10O12S2 and a molecular weight of 2176.86 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole
PubChem CID157470964
Molecular FormulaC136H146N10O12S2
Molecular Weight2176.86 g/mol
Exact Mass2175.06
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole
SMILESCS(=O)(=O)c1ccc(CN2CCC[C@@H]2c2ccc3c(c2)OCC3)cc1.CS(=O)(=O)c1ccc(CN2CCC[C@H]2c2ccc3c(c2)OCC3)cc1.Cn1cc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCC4)cc2)cn1.Cn1cc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCC4)cc2)cn1.c1ccc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cc1.c1ccc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)cc1
InChIInChI=1S/2C25H25NO2.2C23H25N3O.2C20H23NO3S/c2*1-2-5-20(6-3-1)21-10-8-19(9-11-21)18-26-14-4-7-23(26)22-12-13-24-25(17-22)28-16-15-27-24;2*1-25-16-21(14-24-25)18-6-4-17(5-7-18)15-26-11-2-3-22(26)20-9-8-19-10-12-27-23(19)13-20;2*1-25(22,23)18-8-4-15(5-9-18)14-21-11-2-3-19(21)17-7-6-16-10-12-24-20(16)13-17/h2*1-3,5-6,8-13,17,23H,4,7,14-16,18H2;2*4-9,13-14,16,22H,2-3,10-12,15H2,1H3;2*4-9,13,19H,2-3,10-12,14H2,1H3/t2*23-;2*22-;2*19-/m101010/s1
InChIKeyBVAMIDDXDVKXFD-BQMQVWAASA-N
XLogP26.37
TPSA197.20 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms160
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002176.86
LogP ≤ 526.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole (CID 157470964) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole is CS(=O)(=O)c1ccc(CN2CCC[C@@H]2c2ccc3c(c2)OCC3)cc1.CS(=O)(=O)c1ccc(CN2CCC[C@H]2c2ccc3c(c2)OCC3)cc1.Cn1cc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCC4)cc2)cn1.Cn1cc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCC4)cc2)cn1.c1ccc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cc1.c1ccc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)cc1.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole?
The InChIKey is BVAMIDDXDVKXFD-BQMQVWAASA-N. The full InChI is InChI=1S/2C25H25NO2.2C23H25N3O.2C20H23NO3S/c2*1-2-5-20(6-3-1)21-10-8-19(9-11-21)18-26-14-4-7-23(26)22-12-13-24-25(17-22)28-16-15-27-24;2*1-25-16-21(14-24-25)18-6-4-17(5-7-18)15-26-11-2-3-22(26)20-9-8-19-10-12-27-23(19)13-20;2*1-25(22,23)18-8-4-15(5-9-18)14-21-11-2-3-19(21)17-7-6-16-10-12-24-20(16)13-17/h2*1-3,5-6,8-13,17,23H,4,7,14-16,18H2;2*4-9,13-14,16,22H,2-3,10-12,15H2,1H3;2*4-9,13,19H,2-3,10-12,14H2,1H3/t2*23-;2*22-;2*19-/m101010/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole has a molecular weight of 2176.86 g/mol, XLogP of 26.37, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine;(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine;4-[4-[[(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole is sourced from PubChem (CID 157470964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).