2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide

C18H24N2O5 — CID 97459544

IUPAC2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1CN(Cc2ccc3c(c2)OCO3)[C@@H]2COC[C@H]12
InChIInChI=1S/C18H24N2O5/c1-19(2)18(21)10-23-17-7-20(14-9-22-8-13(14)17)6-12-3-4-15-16(5-12)25-11-24-15/h3-5,13-14,17H,6-11H2,1-2H3/t13-,14+,17-/m0/s1
InChIKeyPREOPZDINYBFQM-VBQJREDUSA-N
MW348.40 g/mol
LogP0.72
Rot. Bonds5

About 2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide

2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide (PubChem CID 97459544) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
PubChem CID97459544
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1CN(Cc2ccc3c(c2)OCO3)[C@@H]2COC[C@H]12
InChIInChI=1S/C18H24N2O5/c1-19(2)18(21)10-23-17-7-20(14-9-22-8-13(14)17)6-12-3-4-15-16(5-12)25-11-24-15/h3-5,13-14,17H,6-11H2,1-2H3/t13-,14+,17-/m0/s1
InChIKeyPREOPZDINYBFQM-VBQJREDUSA-N
XLogP0.72
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022262
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155833689
2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155860519
2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021737
3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
2-(1,3-benzodioxol-5-yl)-N-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]acetamide
CID 133266993
2-[(3S,6aS,8R,10aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 54659577
7-(1,3-benzodioxol-5-ylmethyl)-N,N,8-trimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 131643046
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
CID 133129324
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide (CID 97459544) is 2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide is CN(C)C(=O)CO[C@H]1CN(Cc2ccc3c(c2)OCO3)[C@@H]2COC[C@H]12.
What is the InChIKey of 2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is PREOPZDINYBFQM-VBQJREDUSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-19(2)18(21)10-23-17-7-20(14-9-22-8-13(14)17)6-12-3-4-15-16(5-12)25-11-24-15/h3-5,13-14,17H,6-11H2,1-2H3/t13-,14+,17-/m0/s1.
What are the key properties of 2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 348.40 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 97459544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).