(3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C12H23N3O3S — CID 50950210

IUPAC(3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCCS(=O)(=O)CCNC(=O)[C@@]12CNC[C@@H]1CN(C)C2
InChIInChI=1S/C12H23N3O3S/c1-3-19(17,18)5-4-14-11(16)12-8-13-6-10(12)7-15(2)9-12/h10,13H,3-9H2,1-2H3,(H,14,16)/t10-,12-/m1/s1
InChIKeyOKILATDIWZBMNJ-ZYHUDNBSSA-N
MW289.40 g/mol
LogP-1.31
Rot. Bonds5

About (3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 50950210) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is (3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID50950210
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name(3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCCS(=O)(=O)CCNC(=O)[C@@]12CNC[C@@H]1CN(C)C2
InChIInChI=1S/C12H23N3O3S/c1-3-19(17,18)5-4-14-11(16)12-8-13-6-10(12)7-15(2)9-12/h10,13H,3-9H2,1-2H3,(H,14,16)/t10-,12-/m1/s1
InChIKeyOKILATDIWZBMNJ-ZYHUDNBSSA-N
XLogP-1.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 50950210) is (3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is CCS(=O)(=O)CCNC(=O)[C@@]12CNC[C@@H]1CN(C)C2.
What is the InChIKey of (3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is OKILATDIWZBMNJ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-3-19(17,18)5-4-14-11(16)12-8-13-6-10(12)7-15(2)9-12/h10,13H,3-9H2,1-2H3,(H,14,16)/t10-,12-/m1/s1.
What are the key properties of (3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 289.40 g/mol, XLogP of -1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-(2-ethylsulfonylethyl)-5-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 50950210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).