5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C17H33N3S — CID 156551163

IUPAC5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCSC(C)N1CC(CN2CC3CN(C(C)(C)C)CC3C2)C1
InChIInChI=1S/C17H33N3S/c1-13(21-5)19-7-14(8-19)6-18-9-15-11-20(17(2,3)4)12-16(15)10-18/h13-16H,6-12H2,1-5H3
InChIKeyCSLLWADGUBYZKK-UHFFFAOYSA-N
MW311.54 g/mol
LogP2.29
Rot. Bonds4

About 5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 156551163) has the molecular formula C17H33N3S and a molecular weight of 311.54 g/mol. Its IUPAC name is 5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID156551163
Molecular FormulaC17H33N3S
Molecular Weight311.54 g/mol
Exact Mass311.24
IUPAC Name5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCSC(C)N1CC(CN2CC3CN(C(C)(C)C)CC3C2)C1
InChIInChI=1S/C17H33N3S/c1-13(21-5)19-7-14(8-19)6-18-9-15-11-20(17(2,3)4)12-16(15)10-18/h13-16H,6-12H2,1-5H3
InChIKeyCSLLWADGUBYZKK-UHFFFAOYSA-N
XLogP2.29
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.54
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 156551163) is 5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CSC(C)N1CC(CN2CC3CN(C(C)(C)C)CC3C2)C1.
What is the InChIKey of 5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is CSLLWADGUBYZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3S/c1-13(21-5)19-7-14(8-19)6-18-9-15-11-20(17(2,3)4)12-16(15)10-18/h13-16H,6-12H2,1-5H3.
What are the key properties of 5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 311.54 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[1-(1-methylsulfanylethyl)azetidin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 156551163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).