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

C15H17NO3 — CID 98080696

IUPAC(3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione
SMILESC[C@@]12CN(Cc3ccccc3)C[C@@]1(C)C(=O)OC2=O
InChIInChI=1S/C15H17NO3/c1-14-9-16(8-11-6-4-3-5-7-11)10-15(14,2)13(18)19-12(14)17/h3-7H,8-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyCGEZSUAGBOGSIB-GJZGRUSLSA-N
MW259.30 g/mol
LogP1.60
Rot. Bonds2

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

(3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione (PubChem CID 98080696) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is (3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione
PubChem CID98080696
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name(3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione
SMILESC[C@@]12CN(Cc3ccccc3)C[C@@]1(C)C(=O)OC2=O
InChIInChI=1S/C15H17NO3/c1-14-9-16(8-11-6-4-3-5-7-11)10-15(14,2)13(18)19-12(14)17/h3-7H,8-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyCGEZSUAGBOGSIB-GJZGRUSLSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.60
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-methyl-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
CID 129374464
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
1-benzyl-3-methylazetidin-3-ol;hydrochloride
CID 155289836
1-benzyl-3-chloro-3-ethylazetidine
CID 135395939
1-benzyl-4-ethyl-4-methylpyrrolidin-3-one
CID 71175395
1-benzyl-3,3,4,4-tetrafluoropyrrolidine;hydrochloride
CID 22645922
4-benzyl-1-methylpiperazine-2,2,6,6-tetrol
CID 129179319
15-benzyl-7-methyl-7,15-diazadispiro[5.1.58.36]hexadecane
CID 12860336
2-benzyl-5,8-dioxa-2-azaspiro[3.5]nonane
CID 138976884
3-benzyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
CID 100947193
1-benzyl-3-fluoro-3-propan-2-ylazetidine
CID 163258397
1-benzyl-3-chloro-3-(1-chloroethyl)azetidine
CID 102361732

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione (CID 98080696) is (3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione is C[C@@]12CN(Cc3ccccc3)C[C@@]1(C)C(=O)OC2=O.
What is the InChIKey of (3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione?
The InChIKey is CGEZSUAGBOGSIB-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H17NO3/c1-14-9-16(8-11-6-4-3-5-7-11)10-15(14,2)13(18)19-12(14)17/h3-7H,8-10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione?
(3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione has a molecular weight of 259.30 g/mol, XLogP of 1.60, 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,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 98080696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).