(3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C8H12N2O3 — CID 129495804

IUPAC(3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESO=C1NC(=O)[C@H]2CN(CCO)C[C@H]12
InChIInChI=1S/C8H12N2O3/c11-2-1-10-3-5-6(4-10)8(13)9-7(5)12/h5-6,11H,1-4H2,(H,9,12,13)/t5-,6-/m0/s1
InChIKeyFBMFTRBQZOODGV-WDSKDSINSA-N
MW184.19 g/mol
LogP-1.82
Rot. Bonds2

About (3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 129495804) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID129495804
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name(3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESO=C1NC(=O)[C@H]2CN(CCO)C[C@H]12
InChIInChI=1S/C8H12N2O3/c11-2-1-10-3-5-6(4-10)8(13)9-7(5)12/h5-6,11H,1-4H2,(H,9,12,13)/t5-,6-/m0/s1
InChIKeyFBMFTRBQZOODGV-WDSKDSINSA-N
XLogP-1.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-1.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid
CID 129321994
5-ethyl-2-(2-hydroxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 121202402
5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
CID 143651155
3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 85166730
2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethanol
CID 162353629
2-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)ethanol
CID 130577929
2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
CID 18512424
(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 102422386
1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethyl]imidazolidin-2-one
CID 63309606
2-[(3R,4S)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethanol
CID 129498083
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanol;ethane
CID 169000293
3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009602

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 129495804) is (3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is O=C1NC(=O)[C@H]2CN(CCO)C[C@H]12.
What is the InChIKey of (3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is FBMFTRBQZOODGV-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12N2O3/c11-2-1-10-3-5-6(4-10)8(13)9-7(5)12/h5-6,11H,1-4H2,(H,9,12,13)/t5-,6-/m0/s1.
What are the key properties of (3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 184.19 g/mol, XLogP of -1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 129495804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).