(3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione

C13H13NO3 — CID 46201435

IUPAC(3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione
SMILESO=C1OC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C13H13NO3/c15-12-10-7-14(8-11(10)13(16)17-12)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+
InChIKeyPMPSADXJSJCNFQ-PHIMTYICSA-N
MW231.25 g/mol
LogP0.82
Rot. Bonds2

About (3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione

(3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione (PubChem CID 46201435) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione
PubChem CID46201435
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione
SMILESO=C1OC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C13H13NO3/c15-12-10-7-14(8-11(10)13(16)17-12)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+
InChIKeyPMPSADXJSJCNFQ-PHIMTYICSA-N
XLogP0.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
1-benzylpyrrolidine-3-carboxylic Acid
CID 4617348
1-Benzyl-4-methyl-pyrrolidine-3-carboxylic acid methyl ester
CID 6558973
Ethyl 6-benzyl-2-oxa-6-azaspiro(3.4)octane-8-carboxylate
CID 119030500
ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73349672
(3S,4R)-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73354189
cis-Dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate
CID 10978757
Ethyl 1-benzylpyrrolidine-3-carboxylate
CID 11622765
rac-(3R,4S)-1-benzyl-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 26188810
1-Benzylpyrrolidine-3-carboxylic acid hydrochloride
CID 45075101

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione (CID 46201435) is (3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione is O=C1OC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]12.
What is the InChIKey of (3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione?
The InChIKey is PMPSADXJSJCNFQ-PHIMTYICSA-N. The full InChI is InChI=1S/C13H13NO3/c15-12-10-7-14(8-11(10)13(16)17-12)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+.
What are the key properties of (3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione?
(3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione has a molecular weight of 231.25 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 46201435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).