(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane

C19H34N2 — CID 144963091

IUPAC(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane
SMILESCC.CCC.c1ccc(CCN2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C14H20N2.C3H8.C2H6/c1-2-4-12(5-3-1)6-7-16-10-13-8-15-9-14(13)11-16;1-3-2;1-2/h1-5,13-15H,6-11H2;3H2,1-2H3;1-2H3/t13-,14+;;
InChIKeyNAEYXEZOAPXEMP-DUFSSLHGSA-N
MW290.50 g/mol
LogP3.82
Rot. Bonds3

About (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane

(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane (PubChem CID 144963091) has the molecular formula C19H34N2 and a molecular weight of 290.50 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane
PubChem CID144963091
Molecular FormulaC19H34N2
Molecular Weight290.50 g/mol
Exact Mass290.27
IUPAC Name(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane
SMILESCC.CCC.c1ccc(CCN2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C14H20N2.C3H8.C2H6/c1-2-4-12(5-3-1)6-7-16-10-13-8-15-9-14(13)11-16;1-3-2;1-2/h1-5,13-15H,6-11H2;3H2,1-2H3;1-2H3/t13-,14+;;
InChIKeyNAEYXEZOAPXEMP-DUFSSLHGSA-N
XLogP3.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane with MolForge

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Related Compounds

5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60971520
(3aS,6aR)-2-methyl-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118534999
carbanide;ethane;2-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tungsten;yttrium
CID 159349372
(3aR,6aS)-5-(4-phenylbutan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042255
(3aR,7R,7aS)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
CID 133140047
1-(azetidin-3-yl)-4-(2-phenylethyl)piperazine
CID 66202494
3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane
CID 54116015
1-[1-(2-phenylethyl)azetidin-3-yl]piperazine
CID 66203365
(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 104870048
(3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 121497137
4-ethyl-5-(4-phenylbutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114334232
3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
CID 160557029

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane?
The IUPAC name of (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane (CID 144963091) is (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane.
What is the SMILES notation for (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane?
The canonical SMILES for (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane is CC.CCC.c1ccc(CCN2C[C@H]3CNC[C@H]3C2)cc1.
What is the InChIKey of (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane?
The InChIKey is NAEYXEZOAPXEMP-DUFSSLHGSA-N. The full InChI is InChI=1S/C14H20N2.C3H8.C2H6/c1-2-4-12(5-3-1)6-7-16-10-13-8-15-9-14(13)11-16;1-3-2;1-2/h1-5,13-15H,6-11H2;3H2,1-2H3;1-2H3/t13-,14+;;.
What are the key properties of (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane?
(3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane has a molecular weight of 290.50 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;propane is sourced from PubChem (CID 144963091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).