[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

C16H19NO4 — CID 97369190

IUPAC[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESC[C@@H]1C[C@H]2CN(C(=O)c3cccc4c3OCCO4)C[C@H]2O1
InChIInChI=1S/C16H19NO4/c1-10-7-11-8-17(9-14(11)21-10)16(18)12-3-2-4-13-15(12)20-6-5-19-13/h2-4,10-11,14H,5-9H2,1H3/t10-,11+,14-/m1/s1
InChIKeyCPHUJQLCNFRHJK-UHIISALHSA-N
MW289.33 g/mol
LogP1.71
Rot. Bonds1

About [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (PubChem CID 97369190) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.

Molecular Properties

Compound Name[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
PubChem CID97369190
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESC[C@@H]1C[C@H]2CN(C(=O)c3cccc4c3OCCO4)C[C@H]2O1
InChIInChI=1S/C16H19NO4/c1-10-7-11-8-17(9-14(11)21-10)16(18)12-3-2-4-13-15(12)20-6-5-19-13/h2-4,10-11,14H,5-9H2,1H3/t10-,11+,14-/m1/s1
InChIKeyCPHUJQLCNFRHJK-UHIISALHSA-N
XLogP1.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodioxin-5-yl-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]methanone
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[2-(aminomethyl)-6-methylmorpholin-4-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 102938298
2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 166616740
[(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 133139984
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 126933296
N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide
CID 110133091
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
[(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 167760482
[(3R,3aS,6aS)-3-(3-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 171707728
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 135116955
2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone
CID 163350017
2,3-dihydro-1,4-benzodioxin-5-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746515

Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The IUPAC name of [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (CID 97369190) is [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.
What is the SMILES notation for [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The canonical SMILES for [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is C[C@@H]1C[C@H]2CN(C(=O)c3cccc4c3OCCO4)C[C@H]2O1.
What is the InChIKey of [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The InChIKey is CPHUJQLCNFRHJK-UHIISALHSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-7-11-8-17(9-14(11)21-10)16(18)12-3-2-4-13-15(12)20-6-5-19-13/h2-4,10-11,14H,5-9H2,1H3/t10-,11+,14-/m1/s1.
What are the key properties of [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone has a molecular weight of 289.33 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is sourced from PubChem (CID 97369190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).