4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C14H27N3O2S — CID 66241703

IUPAC4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1CCN(S(=O)(=O)N2CC3CNCC3C2(C)C)CC1
InChIInChI=1S/C14H27N3O2S/c1-11-4-6-16(7-5-11)20(18,19)17-10-12-8-15-9-13(12)14(17,2)3/h11-13,15H,4-10H2,1-3H3
InChIKeyHBZMRJHSLKKVFG-UHFFFAOYSA-N
MW301.46 g/mol
LogP0.89
Rot. Bonds2

About 4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66241703) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is 4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66241703
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1CCN(S(=O)(=O)N2CC3CNCC3C2(C)C)CC1
InChIInChI=1S/C14H27N3O2S/c1-11-4-6-16(7-5-11)20(18,19)17-10-12-8-15-9-13(12)14(17,2)3/h11-13,15H,4-10H2,1-3H3
InChIKeyHBZMRJHSLKKVFG-UHFFFAOYSA-N
XLogP0.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66241703) is 4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1CCN(S(=O)(=O)N2CC3CNCC3C2(C)C)CC1.
What is the InChIKey of 4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is HBZMRJHSLKKVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-11-4-6-16(7-5-11)20(18,19)17-10-12-8-15-9-13(12)14(17,2)3/h11-13,15H,4-10H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 301.46 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66241703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).