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

C12H22N2O2 — CID 66208454

IUPACmethyl 3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate
SMILESCOC(=O)CC(C)N1CC2CNCC2C1C
InChIInChI=1S/C12H22N2O2/c1-8(4-12(15)16-3)14-7-10-5-13-6-11(10)9(14)2/h8-11,13H,4-7H2,1-3H3
InChIKeyAQFPCYDLBOOCTA-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.48
Rot. Bonds3

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

methyl 3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate (PubChem CID 66208454) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate
PubChem CID66208454
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namemethyl 3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate
SMILESCOC(=O)CC(C)N1CC2CNCC2C1C
InChIInChI=1S/C12H22N2O2/c1-8(4-12(15)16-3)14-7-10-5-13-6-11(10)9(14)2/h8-11,13H,4-7H2,1-3H3
InChIKeyAQFPCYDLBOOCTA-UHFFFAOYSA-N
XLogP0.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate?
The IUPAC name of methyl 3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate (CID 66208454) is methyl 3-(4-methyl-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-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate?
The canonical SMILES for methyl 3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate is COC(=O)CC(C)N1CC2CNCC2C1C.
What is the InChIKey of methyl 3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate?
The InChIKey is AQFPCYDLBOOCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-8(4-12(15)16-3)14-7-10-5-13-6-11(10)9(14)2/h8-11,13H,4-7H2,1-3H3.
What are the key properties of methyl 3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate?
methyl 3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate has a molecular weight of 226.32 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate is sourced from PubChem (CID 66208454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).