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

C23H34N2O2 — CID 135337915

IUPAC3,3-diethyl-5-[2-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CC3CN(c4ccc(C)cc4)CC3C2)OC1=O
InChIInChI=1S/C23H34N2O2/c1-4-23(5-2)12-21(27-22(23)26)10-11-24-13-18-15-25(16-19(18)14-24)20-8-6-17(3)7-9-20/h6-9,18-19,21H,4-5,10-16H2,1-3H3
InChIKeyOZNIPBFOXZXSQD-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.88
Rot. Bonds6

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

3,3-diethyl-5-[2-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one (PubChem CID 135337915) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 3,3-diethyl-5-[2-[5-(4-methylphenyl)-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-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one
PubChem CID135337915
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name3,3-diethyl-5-[2-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CC3CN(c4ccc(C)cc4)CC3C2)OC1=O
InChIInChI=1S/C23H34N2O2/c1-4-23(5-2)12-21(27-22(23)26)10-11-24-13-18-15-25(16-19(18)14-24)20-8-6-17(3)7-9-20/h6-9,18-19,21H,4-5,10-16H2,1-3H3
InChIKeyOZNIPBFOXZXSQD-UHFFFAOYSA-N
XLogP3.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[2-[5-(4-methylphenyl)-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-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one (CID 135337915) is 3,3-diethyl-5-[2-[5-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one is CCC1(CC)CC(CCN2CC3CN(c4ccc(C)cc4)CC3C2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[2-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one?
The InChIKey is OZNIPBFOXZXSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-4-23(5-2)12-21(27-22(23)26)10-11-24-13-18-15-25(16-19(18)14-24)20-8-6-17(3)7-9-20/h6-9,18-19,21H,4-5,10-16H2,1-3H3.
What are the key properties of 3,3-diethyl-5-[2-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one?
3,3-diethyl-5-[2-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one has a molecular weight of 370.54 g/mol, XLogP of 3.88, 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-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 135337915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).