methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate

C15H26N2O3 — CID 134071376

IUPACmethyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CC2CN(CC(C)C)CC2C1
InChIInChI=1S/C15H26N2O3/c1-11(2)6-16-7-12-9-17(10-13(12)8-16)14(18)4-5-15(19)20-3/h11-13H,4-10H2,1-3H3
InChIKeyQHEUGKRXOGKFPS-UHFFFAOYSA-N
MW282.38 g/mol
LogP0.99
Rot. Bonds5

About methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate

methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate (PubChem CID 134071376) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate
PubChem CID134071376
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Namemethyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CC2CN(CC(C)C)CC2C1
InChIInChI=1S/C15H26N2O3/c1-11(2)6-16-7-12-9-17(10-13(12)8-16)14(18)4-5-15(19)20-3/h11-13H,4-10H2,1-3H3
InChIKeyQHEUGKRXOGKFPS-UHFFFAOYSA-N
XLogP0.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate (CID 134071376) is methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CC2CN(CC(C)C)CC2C1.
What is the InChIKey of methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate?
The InChIKey is QHEUGKRXOGKFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-11(2)6-16-7-12-9-17(10-13(12)8-16)14(18)4-5-15(19)20-3/h11-13H,4-10H2,1-3H3.
What are the key properties of methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate?
methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate has a molecular weight of 282.38 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate is sourced from PubChem (CID 134071376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).