ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate

C13H24N2O2 — CID 66241716

IUPACethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate
SMILESCCOC(=O)C(C)N1CC2CNCC2C1(C)C
InChIInChI=1S/C13H24N2O2/c1-5-17-12(16)9(2)15-8-10-6-14-7-11(10)13(15,3)4/h9-11,14H,5-8H2,1-4H3
InChIKeyRLQUIRSMMJSBHM-UHFFFAOYSA-N
MW240.35 g/mol
LogP0.87
Rot. Bonds3

About ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate

ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate (PubChem CID 66241716) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate
PubChem CID66241716
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nameethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate
SMILESCCOC(=O)C(C)N1CC2CNCC2C1(C)C
InChIInChI=1S/C13H24N2O2/c1-5-17-12(16)9(2)15-8-10-6-14-7-11(10)13(15,3)4/h9-11,14H,5-8H2,1-4H3
InChIKeyRLQUIRSMMJSBHM-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate?
The IUPAC name of ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate (CID 66241716) is ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate.
What is the SMILES notation for ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate?
The canonical SMILES for ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate is CCOC(=O)C(C)N1CC2CNCC2C1(C)C.
What is the InChIKey of ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate?
The InChIKey is RLQUIRSMMJSBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-5-17-12(16)9(2)15-8-10-6-14-7-11(10)13(15,3)4/h9-11,14H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate?
ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate has a molecular weight of 240.35 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate is sourced from PubChem (CID 66241716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).