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

C25H38N2O2 — CID 135337773

IUPAC3,3-diethyl-5-[2-[5-(2-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CC3CN(c4ccccc4C(C)C)CC3C2)OC1=O
InChIInChI=1S/C25H38N2O2/c1-5-25(6-2)13-21(29-24(25)28)11-12-26-14-19-16-27(17-20(19)15-26)23-10-8-7-9-22(23)18(3)4/h7-10,18-21H,5-6,11-17H2,1-4H3
InChIKeyRNMKYOWKBJBNRX-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.69
Rot. Bonds7

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

3,3-diethyl-5-[2-[5-(2-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one (PubChem CID 135337773) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 3,3-diethyl-5-[2-[5-(2-propan-2-ylphenyl)-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-(2-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one
PubChem CID135337773
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name3,3-diethyl-5-[2-[5-(2-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CC3CN(c4ccccc4C(C)C)CC3C2)OC1=O
InChIInChI=1S/C25H38N2O2/c1-5-25(6-2)13-21(29-24(25)28)11-12-26-14-19-16-27(17-20(19)15-26)23-10-8-7-9-22(23)18(3)4/h7-10,18-21H,5-6,11-17H2,1-4H3
InChIKeyRNMKYOWKBJBNRX-UHFFFAOYSA-N
XLogP4.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

3,3-diethyl-5-(2-(4-(2-isopropylphenyl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
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3,3-diethyl-5-(2-(4-(o-tolyl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
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US10961249, Entry 17
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CID 135337924
US11220505, Entry 5
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CID 135337943
US10961249, Entry 1
CID 135338062
US11220505, Entry 4
CID 135338323
US9802924, Entry 39
CID 86273618
US10544117, Entry 230062
CID 118947131
US10961249, Entry 5
CID 135337739

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[2-[5-(2-propan-2-ylphenyl)-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-(2-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one (CID 135337773) is 3,3-diethyl-5-[2-[5-(2-propan-2-ylphenyl)-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-(2-propan-2-ylphenyl)-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-(2-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one is CCC1(CC)CC(CCN2CC3CN(c4ccccc4C(C)C)CC3C2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[2-[5-(2-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one?
The InChIKey is RNMKYOWKBJBNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-5-25(6-2)13-21(29-24(25)28)11-12-26-14-19-16-27(17-20(19)15-26)23-10-8-7-9-22(23)18(3)4/h7-10,18-21H,5-6,11-17H2,1-4H3.
What are the key properties of 3,3-diethyl-5-[2-[5-(2-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one?
3,3-diethyl-5-[2-[5-(2-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one has a molecular weight of 398.59 g/mol, XLogP of 4.69, 7 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-(2-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 135337773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).