(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione

C13H13NO3 — CID 139215241

IUPAC(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2OCC[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H13NO3/c15-12-10-6-7-17-11(10)13(16)14(12)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1
InChIKeyKXKXSPKRMPWBTR-MNOVXSKESA-N
MW231.25 g/mol
LogP0.96
Rot. Bonds2

About (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione

(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione (PubChem CID 139215241) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione
PubChem CID139215241
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2OCC[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H13NO3/c15-12-10-6-7-17-11(10)13(16)14(12)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1
InChIKeyKXKXSPKRMPWBTR-MNOVXSKESA-N
XLogP0.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-(oxolan-2-yl)pyrrolidine-2,5-dione
CID 3128935
[(3aS,6aS)-5-benzyl-2,4,6-trioxo-3,6a-dihydrofuro[2,3-c]pyrrol-3a-yl] acetate
CID 11150827
(3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione
CID 12056364
4-Benzyl-10-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione
CID 2832353
N-benzyl-N-methyloxolane-2-carboxamide
CID 2947453
(3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
CID 14706775
(5R)-7-benzyl-1-oxa-7-azaspiro[4.4]nonane-4,6,8-trione
CID 24788122
7-benzyl-1-Oxa-7-azaspiro[4.4]nonane-4,6,8-trione
CID 73013667
(3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione
CID 139215242
(1S,4S,7S)-5-benzyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 168305540
[(3R,3aS,6aS)-5-[(3,4-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 155874643
(3aS,4R,7S,7aR)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 1715276

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione (CID 139215241) is (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione is O=C1[C@H]2OCC[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione?
The InChIKey is KXKXSPKRMPWBTR-MNOVXSKESA-N. The full InChI is InChI=1S/C13H13NO3/c15-12-10-6-7-17-11(10)13(16)14(12)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1.
What are the key properties of (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione?
(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione has a molecular weight of 231.25 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione is sourced from PubChem (CID 139215241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).