3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C8H14N2O3 — CID 89456871

IUPAC3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCOC12CNCC1CN(C(=O)O)C2
InChIInChI=1S/C8H14N2O3/c1-13-8-4-9-2-6(8)3-10(5-8)7(11)12/h6,9H,2-5H2,1H3,(H,11,12)
InChIKeyJYGHPROZLZLVEQ-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.42
Rot. Bonds1

About 3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 89456871) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID89456871
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCOC12CNCC1CN(C(=O)O)C2
InChIInChI=1S/C8H14N2O3/c1-13-8-4-9-2-6(8)3-10(5-8)7(11)12/h6,9H,2-5H2,1H3,(H,11,12)
InChIKeyJYGHPROZLZLVEQ-UHFFFAOYSA-N
XLogP-0.42
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of 3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 89456871) is 3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is COC12CNCC1CN(C(=O)O)C2.
What is the InChIKey of 3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is JYGHPROZLZLVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-13-8-4-9-2-6(8)3-10(5-8)7(11)12/h6,9H,2-5H2,1H3,(H,11,12).
What are the key properties of 3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of -0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 89456871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).