5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H23BrN2O — CID 66208929

IUPAC5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CCOc1cccc(Br)c1
InChIInChI=1S/C16H23BrN2O/c1-2-16-15-10-18-9-12(15)11-19(16)6-7-20-14-5-3-4-13(17)8-14/h3-5,8,12,15-16,18H,2,6-7,9-11H2,1H3
InChIKeyBYSOGNAHXLNMMN-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.76
Rot. Bonds5

About 5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66208929) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66208929
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CCOc1cccc(Br)c1
InChIInChI=1S/C16H23BrN2O/c1-2-16-15-10-18-9-12(15)11-19(16)6-7-20-14-5-3-4-13(17)8-14/h3-5,8,12,15-16,18H,2,6-7,9-11H2,1H3
InChIKeyBYSOGNAHXLNMMN-UHFFFAOYSA-N
XLogP2.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-5-[(3-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208683
5-[2-(2,4-dichlorophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66207781
3-[2-(3-bromophenoxy)ethyl]-1-methylazetidine
CID 84712644
1-[2-(3-bromophenoxy)ethyl]-5-methyl-2-propan-2-ylpiperazine
CID 64846879
5-[[3-(difluoromethyl)phenyl]methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115527278
1-[2-(3-bromophenoxy)ethyl]-5,5-dimethyl-2-propylpiperazine
CID 64837750
2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113336045
4-ethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208750
5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916021
5-[(4-chloro-2-pyridinyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79255205
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanesulfonamide
CID 114385495
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(3-methylphenyl)acetamide
CID 66209909

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66208929) is 5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1CCOc1cccc(Br)c1.
What is the InChIKey of 5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is BYSOGNAHXLNMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-2-16-15-10-18-9-12(15)11-19(16)6-7-20-14-5-3-4-13(17)8-14/h3-5,8,12,15-16,18H,2,6-7,9-11H2,1H3.
What are the key properties of 5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 339.28 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromophenoxy)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).