(3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione

C14H15NO3 — CID 129374464

IUPAC(3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
SMILESC[C@@]12CN(Cc3ccccc3)C[C@H]1C(=O)OC2=O
InChIInChI=1S/C14H15NO3/c1-14-9-15(7-10-5-3-2-4-6-10)8-11(14)12(16)18-13(14)17/h2-6,11H,7-9H2,1H3/t11-,14+/m0/s1
InChIKeyAZESXJFLIKBPPG-SMDDNHRTSA-N
MW245.28 g/mol
LogP1.21
Rot. Bonds2

About (3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione

(3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione (PubChem CID 129374464) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
PubChem CID129374464
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
SMILESC[C@@]12CN(Cc3ccccc3)C[C@H]1C(=O)OC2=O
InChIInChI=1S/C14H15NO3/c1-14-9-15(7-10-5-3-2-4-6-10)8-11(14)12(16)18-13(14)17/h2-6,11H,7-9H2,1H3/t11-,14+/m0/s1
InChIKeyAZESXJFLIKBPPG-SMDDNHRTSA-N
XLogP1.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione
CID 98080696
(1S,3aS,6aR)-5-benzyl-1-(4-hydroxyphenyl)-3a-methyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrol-3-one
CID 58977484
(3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 124633983
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
(1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
CID 24861877
(3S,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidin-3-amine
CID 124869772
(6R)-4-benzyl-6-(bromomethyl)-2,2-dimethylmorpholine
CID 154725513
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
5-benzyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 83851213
[1-benzyl-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 130151390

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione (CID 129374464) is (3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione is C[C@@]12CN(Cc3ccccc3)C[C@H]1C(=O)OC2=O.
What is the InChIKey of (3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione?
The InChIKey is AZESXJFLIKBPPG-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H15NO3/c1-14-9-15(7-10-5-3-2-4-6-10)8-11(14)12(16)18-13(14)17/h2-6,11H,7-9H2,1H3/t11-,14+/m0/s1.
What are the key properties of (3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione?
(3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione has a molecular weight of 245.28 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-benzyl-3a-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 129374464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).