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

C21H31N3O2 — CID 135337909

IUPAC3,3-diethyl-5-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CC3CN(c4ccncc4)CC3C2)OC1=O
InChIInChI=1S/C21H31N3O2/c1-3-21(4-2)11-19(26-20(21)25)7-10-23-12-16-14-24(15-17(16)13-23)18-5-8-22-9-6-18/h5-6,8-9,16-17,19H,3-4,7,10-15H2,1-2H3
InChIKeyZBYNZFFKXHJLQX-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.96
Rot. Bonds6

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

3,3-diethyl-5-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one (PubChem CID 135337909) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3,3-diethyl-5-[2-(5-pyridin-4-yl-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-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one
PubChem CID135337909
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name3,3-diethyl-5-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CC3CN(c4ccncc4)CC3C2)OC1=O
InChIInChI=1S/C21H31N3O2/c1-3-21(4-2)11-19(26-20(21)25)7-10-23-12-16-14-24(15-17(16)13-23)18-5-8-22-9-6-18/h5-6,8-9,16-17,19H,3-4,7,10-15H2,1-2H3
InChIKeyZBYNZFFKXHJLQX-UHFFFAOYSA-N
XLogP2.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[2-(5-pyridin-4-yl-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-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one (CID 135337909) is 3,3-diethyl-5-[2-(5-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one is CCC1(CC)CC(CCN2CC3CN(c4ccncc4)CC3C2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one?
The InChIKey is ZBYNZFFKXHJLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-3-21(4-2)11-19(26-20(21)25)7-10-23-12-16-14-24(15-17(16)13-23)18-5-8-22-9-6-18/h5-6,8-9,16-17,19H,3-4,7,10-15H2,1-2H3.
What are the key properties of 3,3-diethyl-5-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one?
3,3-diethyl-5-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[2-(5-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)ethyl]oxolan-2-one is sourced from PubChem (CID 135337909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).