methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate

C13H24N2O2 — CID 66209333

IUPACmethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate
SMILESCCC1C2CNCC2CN1C(C)CC(=O)OC
InChIInChI=1S/C13H24N2O2/c1-4-12-11-7-14-6-10(11)8-15(12)9(2)5-13(16)17-3/h9-12,14H,4-8H2,1-3H3
InChIKeyREXYNRAKMYGLRP-UHFFFAOYSA-N
MW240.35 g/mol
LogP0.87
Rot. Bonds4

About methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate

methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate (PubChem CID 66209333) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate
PubChem CID66209333
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate
SMILESCCC1C2CNCC2CN1C(C)CC(=O)OC
InChIInChI=1S/C13H24N2O2/c1-4-12-11-7-14-6-10(11)8-15(12)9(2)5-13(16)17-3/h9-12,14H,4-8H2,1-3H3
InChIKeyREXYNRAKMYGLRP-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate?
The IUPAC name of methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate (CID 66209333) is methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate.
What is the SMILES notation for methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate?
The canonical SMILES for methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate is CCC1C2CNCC2CN1C(C)CC(=O)OC.
What is the InChIKey of methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate?
The InChIKey is REXYNRAKMYGLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-4-12-11-7-14-6-10(11)8-15(12)9(2)5-13(16)17-3/h9-12,14H,4-8H2,1-3H3.
What are the key properties of methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate?
methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate has a molecular weight of 240.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate is sourced from PubChem (CID 66209333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).