(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C14H20N2O2S — CID 129355444

IUPAC(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)N1C[C@H]2CN(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C14H20N2O2S/c1-19(17,18)16-10-13-8-15(9-14(13)11-16)7-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-/m1/s1
InChIKeyZVSCAUDOIDGARS-ZIAGYGMSSA-N
MW280.39 g/mol
LogP1.01
Rot. Bonds3

About (3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 129355444) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID129355444
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)N1C[C@H]2CN(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C14H20N2O2S/c1-19(17,18)16-10-13-8-15(9-14(13)11-16)7-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-/m1/s1
InChIKeyZVSCAUDOIDGARS-ZIAGYGMSSA-N
XLogP1.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 98048046
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CID 70581599
(3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401946
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate
CID 87063934
1-benzylazetidine-3-sulfonamide
CID 137403810
(6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 125022147
(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066
[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 129355444) is (3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CS(=O)(=O)N1C[C@H]2CN(Cc3ccccc3)C[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is ZVSCAUDOIDGARS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-19(17,18)16-10-13-8-15(9-14(13)11-16)7-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of (3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 280.39 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 129355444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).