3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one

C22H32N2O2 — CID 135338062

IUPAC3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CC3CN(c4ccccc4)CC3C2)OC1=O
InChIInChI=1S/C22H32N2O2/c1-3-22(4-2)12-20(26-21(22)25)10-11-23-13-17-15-24(16-18(17)14-23)19-8-6-5-7-9-19/h5-9,17-18,20H,3-4,10-16H2,1-2H3
InChIKeyRBXFBWXIVPJFAU-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.57
Rot. Bonds6

About 3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one

3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one (PubChem CID 135338062) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one
PubChem CID135338062
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CC3CN(c4ccccc4)CC3C2)OC1=O
InChIInChI=1S/C22H32N2O2/c1-3-22(4-2)12-20(26-21(22)25)10-11-23-13-17-15-24(16-18(17)14-23)19-8-6-5-7-9-19/h5-9,17-18,20H,3-4,10-16H2,1-2H3
InChIKeyRBXFBWXIVPJFAU-UHFFFAOYSA-N
XLogP3.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one (CID 135338062) is 3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one is CCC1(CC)CC(CCN2CC3CN(c4ccccc4)CC3C2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one?
The InChIKey is RBXFBWXIVPJFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-3-22(4-2)12-20(26-21(22)25)10-11-23-13-17-15-24(16-18(17)14-23)19-8-6-5-7-9-19/h5-9,17-18,20H,3-4,10-16H2,1-2H3.
What are the key properties of 3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one?
3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one has a molecular weight of 356.51 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[2-(5-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one is sourced from PubChem (CID 135338062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).