1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea

C8H16N4O — CID 20761871

IUPAC1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea
SMILESNC(=O)NCC1NCC2CNCC21
InChIInChI=1S/C8H16N4O/c9-8(13)12-4-7-6-3-10-1-5(6)2-11-7/h5-7,10-11H,1-4H2,(H3,9,12,13)
InChIKeyISDTXOLUKKCKBJ-UHFFFAOYSA-N
MW184.24 g/mol
LogP-1.54
Rot. Bonds2

About 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea

1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea (PubChem CID 20761871) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea
PubChem CID20761871
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea
SMILESNC(=O)NCC1NCC2CNCC21
InChIInChI=1S/C8H16N4O/c9-8(13)12-4-7-6-3-10-1-5(6)2-11-7/h5-7,10-11H,1-4H2,(H3,9,12,13)
InChIKeyISDTXOLUKKCKBJ-UHFFFAOYSA-N
XLogP-1.54
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea (CID 20761871) is 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea is NC(=O)NCC1NCC2CNCC21.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea?
The InChIKey is ISDTXOLUKKCKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c9-8(13)12-4-7-6-3-10-1-5(6)2-11-7/h5-7,10-11H,1-4H2,(H3,9,12,13).
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea?
1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea has a molecular weight of 184.24 g/mol, XLogP of -1.54, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-ylmethylurea is sourced from PubChem (CID 20761871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).